Molecule SMILES: C1CC1(COC=O)C=O
Rotational constants A, B, C (GHz): 2.87723, 1.09154, 0.8998
Dipole moment mu (Debye): 5.6035
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1295.2573
Zero-point vibrational energy (Hartree): 0.133574
Internal energy at 0 K (Hartree): -458.982262
Internal energy at 298.15 K (Hartree): -458.973119
Enthalpy at 298.15 K (Hartree): -458.972175
Free energy at 298.15 K (Hartree): -459.01727
Heat capacity at 298.15 K (cal/mol K): 32.049
Atomization energy at 0 K (kcal/mol): -1697.8567488811
Atomization energy at 298.15 K (kcal/mol): -1707.228595796
Atomization enthalpy at 298.15 K (kcal/mol): -1716.711511804
Atomization free energy at 298.15 K (kcal/mol): -1583.428600204