Molecule SMILES: CCCC1C(O)C1(C)C
Rotational constants A, B, C (GHz): 2.6641, 0.85945, 0.80589
Dipole moment mu (Debye): 1.2837
Isotropic polarizability alpha (Bohr^3): 90.21
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1647.7292
Zero-point vibrational energy (Hartree): 0.226092
Internal energy at 0 K (Hartree): -389.488202
Internal energy at 298.15 K (Hartree): -389.476753
Enthalpy at 298.15 K (Hartree): -389.475809
Free energy at 298.15 K (Hartree): -389.52484
Heat capacity at 298.15 K (cal/mol K): 41.981
Atomization energy at 0 K (kcal/mol): -2287.3198782111
Atomization energy at 298.15 K (kcal/mol): -2302.354366342
Atomization enthalpy at 298.15 K (kcal/mol): -2316.58125039
Atomization free energy at 298.15 K (kcal/mol): -2120.94276946