Molecule SMILES: ON=C1C2CC1C(O)C2
Rotational constants A, B, C (GHz): 2.56811, 1.42892, 1.21094
Dipole moment mu (Debye): 1.5069
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1088.3687
Zero-point vibrational energy (Hartree): 0.148613
Internal energy at 0 K (Hartree): -439.022895
Internal energy at 298.15 K (Hartree): -439.014987
Enthalpy at 298.15 K (Hartree): -439.014042
Free energy at 298.15 K (Hartree): -439.055237
Heat capacity at 298.15 K (cal/mol K): 31.305
Atomization energy at 0 K (kcal/mol): -1711.0833835831
Atomization energy at 298.15 K (kcal/mol): -1722.118756857
Atomization enthalpy at 298.15 K (kcal/mol): -1732.194041361
Atomization free energy at 298.15 K (kcal/mol): -1588.244731779