Molecule SMILES: C1CC11C2CC1C21CO1
Rotational constants A, B, C (GHz): 3.44039, 1.43549, 1.1812
Dipole moment mu (Debye): 1.7868
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0977
HOMO-LUMO gap (Hartree): 0.352
Electronic spatial extent r2 (Bohr^2): 1080.6127
Zero-point vibrational energy (Hartree): 0.159352
Internal energy at 0 K (Hartree): -385.789136
Internal energy at 298.15 K (Hartree): -385.781735
Enthalpy at 298.15 K (Hartree): -385.780791
Free energy at 298.15 K (Hartree): -385.820631
Heat capacity at 298.15 K (cal/mol K): 30.357
Atomization energy at 0 K (kcal/mol): -1849.677531359
Atomization energy at 298.15 K (kcal/mol): -1861.9208594581
Atomization enthalpy at 298.15 K (kcal/mol): -1872.589767476
Atomization free energy at 298.15 K (kcal/mol): -1720.1860291371