Molecule SMILES: CC1CCC2CC12CO
Rotational constants A, B, C (GHz): 2.39094, 1.46899, 1.09513
Dipole moment mu (Debye): 1.4967
Isotropic polarizability alpha (Bohr^3): 85.2
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 1210.8491
Zero-point vibrational energy (Hartree): 0.206694
Internal energy at 0 K (Hartree): -388.295659
Internal energy at 298.15 K (Hartree): -388.286442
Enthalpy at 298.15 K (Hartree): -388.285498
Free energy at 298.15 K (Hartree): -388.329189
Heat capacity at 298.15 K (cal/mol K): 36.034
Atomization energy at 0 K (kcal/mol): -2166.8400327381
Atomization energy at 298.15 K (kcal/mol): -2181.4980154691
Atomization enthalpy at 298.15 K (kcal/mol): -2194.538907507
Atomization free energy at 298.15 K (kcal/mol): -2011.8835877871