Molecule SMILES: CCCC(O)C1CC1C
Rotational constants A, B, C (GHz): 3.40266, 0.73797, 0.66703
Dipole moment mu (Debye): 1.3539
Isotropic polarizability alpha (Bohr^3): 90.04
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 1834.5501
Zero-point vibrational energy (Hartree): 0.226916
Internal energy at 0 K (Hartree): -389.487201
Internal energy at 298.15 K (Hartree): -389.475918
Enthalpy at 298.15 K (Hartree): -389.474974
Free energy at 298.15 K (Hartree): -389.524126
Heat capacity at 298.15 K (cal/mol K): 41.046
Atomization energy at 0 K (kcal/mol): -2286.6917417021
Atomization energy at 298.15 K (kcal/mol): -2301.830396327
Atomization enthalpy at 298.15 K (kcal/mol): -2316.057280375
Atomization free energy at 298.15 K (kcal/mol): -2120.4947280341