Molecule SMILES: c1c[nH]c(c1C2CC2)O
Rotational constants A, B, C (GHz): 3.02123, 1.2616, 0.95699
Dipole moment mu (Debye): 0.9321
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.1752
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1230.4175
Zero-point vibrational energy (Hartree): 0.148328
Internal energy at 0 K (Hartree): -401.966212
Internal energy at 298.15 K (Hartree): -401.957567
Enthalpy at 298.15 K (Hartree): -401.956622
Free energy at 298.15 K (Hartree): -402.000324
Heat capacity at 298.15 K (cal/mol K): 32.566
Atomization energy at 0 K (kcal/mol): -1812.190143699
Atomization energy at 298.15 K (kcal/mol): -1822.7636703491
Atomization enthalpy at 298.15 K (kcal/mol): -1832.838954853
Atomization free energy at 298.15 K (kcal/mol): -1690.7182064971