Molecule SMILES: CC1CCC2(CO)CC12
Rotational constants A, B, C (GHz): 3.68137, 1.03959, 0.92815
Dipole moment mu (Debye): 1.403
Isotropic polarizability alpha (Bohr^3): 85.65
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 1363.3571
Zero-point vibrational energy (Hartree): 0.206523
Internal energy at 0 K (Hartree): -388.295628
Internal energy at 298.15 K (Hartree): -388.286336
Enthalpy at 298.15 K (Hartree): -388.285392
Free energy at 298.15 K (Hartree): -388.329374
Heat capacity at 298.15 K (cal/mol K): 36.093
Atomization energy at 0 K (kcal/mol): -2166.8205799591
Atomization energy at 298.15 K (kcal/mol): -2181.4314995151
Atomization enthalpy at 298.15 K (kcal/mol): -2194.472391553
Atomization free energy at 298.15 K (kcal/mol): -2011.999676952