Molecule SMILES: CC1CCC2OC2C1=O
Rotational constants A, B, C (GHz): 2.45178, 1.65808, 1.14334
Dipole moment mu (Debye): 3.1891
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1102.2417
Zero-point vibrational energy (Hartree): 0.159952
Internal energy at 0 K (Hartree): -423.046267
Internal energy at 298.15 K (Hartree): -423.038132
Enthalpy at 298.15 K (Hartree): -423.037188
Free energy at 298.15 K (Hartree): -423.079165
Heat capacity at 298.15 K (cal/mol K): 31.324
Atomization energy at 0 K (kcal/mol): -1874.3536952751
Atomization energy at 298.15 K (kcal/mol): -1886.1358042591
Atomization enthalpy at 298.15 K (kcal/mol): -1896.8047122771
Atomization free energy at 298.15 K (kcal/mol): -1745.486564508