Molecule SMILES: CC1OC2CC2(O)C1=O
Rotational constants A, B, C (GHz): 2.50598, 1.71739, 1.21569
Dipole moment mu (Debye): 1.3127
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1035.4816
Zero-point vibrational energy (Hartree): 0.134049
Internal energy at 0 K (Hartree): -458.963376
Internal energy at 298.15 K (Hartree): -458.954853
Enthalpy at 298.15 K (Hartree): -458.953909
Free energy at 298.15 K (Hartree): -458.996466
Heat capacity at 298.15 K (cal/mol K): 32.062
Atomization energy at 0 K (kcal/mol): -1686.0056139071
Atomization energy at 298.15 K (kcal/mol): -1695.7665164021
Atomization enthalpy at 298.15 K (kcal/mol): -1705.2494324101
Atomization free energy at 298.15 K (kcal/mol): -1570.373902968