Molecule SMILES: CC1CC2CC1C21CO1
Rotational constants A, B, C (GHz): 2.44126, 1.75407, 1.37761
Dipole moment mu (Debye): 1.7068
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.093
HOMO-LUMO gap (Hartree): 0.3472
Electronic spatial extent r2 (Bohr^2): 1044.4211
Zero-point vibrational energy (Hartree): 0.184196
Internal energy at 0 K (Hartree): -387.06314
Internal energy at 298.15 K (Hartree): -387.055392
Enthalpy at 298.15 K (Hartree): -387.054448
Free energy at 298.15 K (Hartree): -387.094873
Heat capacity at 298.15 K (cal/mol K): 31.724
Atomization energy at 0 K (kcal/mol): -2021.274887481
Atomization energy at 298.15 K (kcal/mol): -2035.0775754451
Atomization enthalpy at 298.15 K (kcal/mol): -2046.932475473
Atomization free energy at 298.15 K (kcal/mol): -1878.5617706291