Molecule SMILES: CC12CC3CC1C23CO
Rotational constants A, B, C (GHz): 2.40502, 1.59347, 1.25918
Dipole moment mu (Debye): 1.6207
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1108.4827
Zero-point vibrational energy (Hartree): 0.182591
Internal energy at 0 K (Hartree): -387.040215
Internal energy at 298.15 K (Hartree): -387.031416
Enthalpy at 298.15 K (Hartree): -387.030472
Free energy at 298.15 K (Hartree): -387.073442
Heat capacity at 298.15 K (cal/mol K): 33.863
Atomization energy at 0 K (kcal/mol): -2006.8892436561
Atomization energy at 298.15 K (kcal/mol): -2020.0324196611
Atomization enthalpy at 298.15 K (kcal/mol): -2031.887319689
Atomization free energy at 298.15 K (kcal/mol): -1865.1136252501