Molecule SMILES: CC1C2OC2CCC1=O
Rotational constants A, B, C (GHz): 2.28605, 1.82265, 1.19498
Dipole moment mu (Debye): 3.5728
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1071.9826
Zero-point vibrational energy (Hartree): 0.159778
Internal energy at 0 K (Hartree): -423.046672
Internal energy at 298.15 K (Hartree): -423.038425
Enthalpy at 298.15 K (Hartree): -423.037481
Free energy at 298.15 K (Hartree): -423.079684
Heat capacity at 298.15 K (cal/mol K): 31.377
Atomization energy at 0 K (kcal/mol): -1874.6078364201
Atomization energy at 298.15 K (kcal/mol): -1886.3196643961
Atomization enthalpy at 298.15 K (kcal/mol): -1896.988572414
Atomization free energy at 298.15 K (kcal/mol): -1745.812241679