Molecule SMILES: c1c(c[nH]c1O)C2CC2
Rotational constants A, B, C (GHz): 4.99433, 0.92966, 0.82403
Dipole moment mu (Debye): 1.0249
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.1795
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1383.6402
Zero-point vibrational energy (Hartree): 0.148558
Internal energy at 0 K (Hartree): -401.967021
Internal energy at 298.15 K (Hartree): -401.958509
Enthalpy at 298.15 K (Hartree): -401.957565
Free energy at 298.15 K (Hartree): -402.000643
Heat capacity at 298.15 K (cal/mol K): 32.457
Atomization energy at 0 K (kcal/mol): -1812.69779848
Atomization energy at 298.15 K (kcal/mol): -1823.3547838271
Atomization enthalpy at 298.15 K (kcal/mol): -1833.43069584
Atomization free energy at 298.15 K (kcal/mol): -1690.918381868