Molecule SMILES: CCC12CCC1OC2=O
Rotational constants A, B, C (GHz): 2.28032, 1.65448, 1.19837
Dipole moment mu (Debye): 4.0457
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1104.7414
Zero-point vibrational energy (Hartree): 0.159325
Internal energy at 0 K (Hartree): -423.048091
Internal energy at 298.15 K (Hartree): -423.039622
Enthalpy at 298.15 K (Hartree): -423.038678
Free energy at 298.15 K (Hartree): -423.081328
Heat capacity at 298.15 K (cal/mol K): 31.734
Atomization energy at 0 K (kcal/mol): -1875.4982716911
Atomization energy at 298.15 K (kcal/mol): -1887.0707926691
Atomization enthalpy at 298.15 K (kcal/mol): -1897.739700687
Atomization free energy at 298.15 K (kcal/mol): -1746.8438664751