Molecule SMILES: CC12OC3CC1C2C3=O
Rotational constants A, B, C (GHz): 2.98823, 1.65373, 1.49486
Dipole moment mu (Debye): 3.251
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 947.2515
Zero-point vibrational energy (Hartree): 0.137136
Internal energy at 0 K (Hartree): -421.844205
Internal energy at 298.15 K (Hartree): -421.837162
Enthalpy at 298.15 K (Hartree): -421.836218
Free energy at 298.15 K (Hartree): -421.875413
Heat capacity at 298.15 K (cal/mol K): 28.379
Atomization energy at 0 K (kcal/mol): -1747.9005916311
Atomization energy at 298.15 K (kcal/mol): -1758.5908349551
Atomization enthalpy at 298.15 K (kcal/mol): -1768.073750963
Atomization free energy at 298.15 K (kcal/mol): -1631.3439324261