Molecule SMILES: OCCC1CCC1C=O
Rotational constants A, B, C (GHz): 2.42025, 0.92007, 0.71584
Dipole moment mu (Debye): 4.2147
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1588.27
Zero-point vibrational energy (Hartree): 0.181064
Internal energy at 0 K (Hartree): -424.216615
Internal energy at 298.15 K (Hartree): -424.20665
Enthalpy at 298.15 K (Hartree): -424.205705
Free energy at 298.15 K (Hartree): -424.252715
Heat capacity at 298.15 K (cal/mol K): 35.434
Atomization energy at 0 K (kcal/mol): -1980.9059784931
Atomization energy at 298.15 K (kcal/mol): -1993.3168514951
Atomization enthalpy at 298.15 K (kcal/mol): -2005.171124014
Atomization free energy at 298.15 K (kcal/mol): -1840.6771697721