Molecule SMILES: CC(=O)C1C2CCC12C
Rotational constants A, B, C (GHz): 2.55074, 1.34956, 1.09386
Dipole moment mu (Debye): 2.6723
Isotropic polarizability alpha (Bohr^3): 84.48
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1224.9233
Zero-point vibrational energy (Hartree): 0.181154
Internal energy at 0 K (Hartree): -387.09121
Internal energy at 298.15 K (Hartree): -387.081853
Enthalpy at 298.15 K (Hartree): -387.080908
Free energy at 298.15 K (Hartree): -387.125653
Heat capacity at 298.15 K (cal/mol K): 35.147
Atomization energy at 0 K (kcal/mol): -2038.889065111
Atomization energy at 298.15 K (kcal/mol): -2051.6820910941
Atomization enthalpy at 298.15 K (kcal/mol): -2063.536363613
Atomization free energy at 298.15 K (kcal/mol): -1897.876497649