Molecule SMILES: CCC1(CO)C2CCC12
Rotational constants A, B, C (GHz): 2.2031, 1.39844, 1.05877
Dipole moment mu (Debye): 1.3116
Isotropic polarizability alpha (Bohr^3): 85.52
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1263.4605
Zero-point vibrational energy (Hartree): 0.205578
Internal energy at 0 K (Hartree): -388.256784
Internal energy at 298.15 K (Hartree): -388.247161
Enthalpy at 298.15 K (Hartree): -388.246217
Free energy at 298.15 K (Hartree): -388.291084
Heat capacity at 298.15 K (cal/mol K): 36.765
Atomization energy at 0 K (kcal/mol): -2142.445620363
Atomization energy at 298.15 K (kcal/mol): -2156.8488344401
Atomization enthalpy at 298.15 K (kcal/mol): -2169.889726478
Atomization free energy at 298.15 K (kcal/mol): -1987.9723573421