Molecule SMILES: c1c[nH]c(c1O)C2CC2
Rotational constants A, B, C (GHz): 2.94739, 1.30393, 0.9741
Dipole moment mu (Debye): 1.2916
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.1732
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1217.3046
Zero-point vibrational energy (Hartree): 0.148297
Internal energy at 0 K (Hartree): -401.964882
Internal energy at 298.15 K (Hartree): -401.956176
Enthalpy at 298.15 K (Hartree): -401.955232
Free energy at 298.15 K (Hartree): -401.998893
Heat capacity at 298.15 K (cal/mol K): 32.67
Atomization energy at 0 K (kcal/mol): -1811.355556729
Atomization energy at 298.15 K (kcal/mol): -1821.89080533
Atomization enthalpy at 298.15 K (kcal/mol): -1831.966717343
Atomization free energy at 298.15 K (kcal/mol): -1689.820241118