Molecule SMILES: ON=C1C2CC=CC1O2
Rotational constants A, B, C (GHz): 3.05553, 1.39063, 1.31519
Dipole moment mu (Debye): 1.4093
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1022.4908
Zero-point vibrational energy (Hartree): 0.124912
Internal energy at 0 K (Hartree): -437.814311
Internal energy at 298.15 K (Hartree): -437.807003
Enthalpy at 298.15 K (Hartree): -437.806059
Free energy at 298.15 K (Hartree): -437.846011
Heat capacity at 298.15 K (cal/mol K): 28.75
Atomization energy at 0 K (kcal/mol): -1580.537666241
Atomization energy at 298.15 K (kcal/mol): -1590.172439427
Atomization enthalpy at 298.15 K (kcal/mol): -1599.06235943
Atomization free energy at 298.15 K (kcal/mol): -1470.667115431