Molecule SMILES: CC1CCC11COC1=O
Rotational constants A, B, C (GHz): 2.49749, 1.34284, 1.23696
Dipole moment mu (Debye): 4.1508
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1132.123
Zero-point vibrational energy (Hartree): 0.159498
Internal energy at 0 K (Hartree): -423.046773
Internal energy at 298.15 K (Hartree): -423.038318
Enthalpy at 298.15 K (Hartree): -423.037374
Free energy at 298.15 K (Hartree): -423.080107
Heat capacity at 298.15 K (cal/mol K): 31.632
Atomization energy at 0 K (kcal/mol): -1874.671214829
Atomization energy at 298.15 K (kcal/mol): -1886.2525209331
Atomization enthalpy at 298.15 K (kcal/mol): -1896.921428951
Atomization free energy at 298.15 K (kcal/mol): -1746.0776779861