Molecule SMILES: CCCC1(O)CC1C
Rotational constants A, B, C (GHz): 3.18121, 1.18118, 1.00911
Dipole moment mu (Debye): 1.2888
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1290.3664
Zero-point vibrational energy (Hartree): 0.198112
Internal energy at 0 K (Hartree): -350.200521
Internal energy at 298.15 K (Hartree): -350.190642
Enthalpy at 298.15 K (Hartree): -350.189698
Free energy at 298.15 K (Hartree): -350.235011
Heat capacity at 298.15 K (cal/mol K): 36.51
Atomization energy at 0 K (kcal/mol): -2010.988132444
Atomization energy at 298.15 K (kcal/mol): -2024.3415239641
Atomization enthalpy at 298.15 K (kcal/mol): -2036.790047506
Atomization free energy at 298.15 K (kcal/mol): -1865.761214538