Molecule SMILES: CCCC1CC2C(O)C12
Rotational constants A, B, C (GHz): 3.183, 0.91812, 0.83103
Dipole moment mu (Debye): 1.4964
Isotropic polarizability alpha (Bohr^3): 85.89
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1520.1876
Zero-point vibrational energy (Hartree): 0.205593
Internal energy at 0 K (Hartree): -388.261838
Internal energy at 298.15 K (Hartree): -388.252247
Enthalpy at 298.15 K (Hartree): -388.251303
Free energy at 298.15 K (Hartree): -388.296427
Heat capacity at 298.15 K (cal/mol K): 36.472
Atomization energy at 0 K (kcal/mol): -2145.6170508491
Atomization energy at 298.15 K (kcal/mol): -2160.0403452141
Atomization enthalpy at 298.15 K (kcal/mol): -2173.081237252
Atomization free energy at 298.15 K (kcal/mol): -1991.3251379291