Molecule SMILES: CCC1CC11COC1=O
Rotational constants A, B, C (GHz): 3.49829, 0.96649, 0.87455
Dipole moment mu (Debye): 4.479
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1389.4855
Zero-point vibrational energy (Hartree): 0.158779
Internal energy at 0 K (Hartree): -423.04495
Internal energy at 298.15 K (Hartree): -423.036066
Enthalpy at 298.15 K (Hartree): -423.035121
Free energy at 298.15 K (Hartree): -423.07903
Heat capacity at 298.15 K (cal/mol K): 32.516
Atomization energy at 0 K (kcal/mol): -1873.527265922
Atomization energy at 298.15 K (kcal/mol): -1884.8393706651
Atomization enthalpy at 298.15 K (kcal/mol): -1895.507651174
Atomization free energy at 298.15 K (kcal/mol): -1745.4018507931