Molecule SMILES: CCC12C(O)C1CC2C
Rotational constants A, B, C (GHz): 2.0206, 1.40124, 1.25873
Dipole moment mu (Debye): 1.3578
Isotropic polarizability alpha (Bohr^3): 85.77
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1218.104
Zero-point vibrational energy (Hartree): 0.204873
Internal energy at 0 K (Hartree): -388.267649
Internal energy at 298.15 K (Hartree): -388.25778
Enthalpy at 298.15 K (Hartree): -388.256836
Free energy at 298.15 K (Hartree): -388.301932
Heat capacity at 298.15 K (cal/mol K): 37.686
Atomization energy at 0 K (kcal/mol): -2149.2635056481
Atomization energy at 298.15 K (kcal/mol): -2163.5123525111
Atomization enthalpy at 298.15 K (kcal/mol): -2176.553244549
Atomization free energy at 298.15 K (kcal/mol): -1994.7795749741