Molecule SMILES: CC1(CCC2CN12)C=O
Rotational constants A, B, C (GHz): 2.55031, 1.56189, 1.30347
Dipole moment mu (Debye): 2.5233
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1065.4248
Zero-point vibrational energy (Hartree): 0.171018
Internal energy at 0 K (Hartree): -403.147742
Internal energy at 298.15 K (Hartree): -403.139288
Enthalpy at 298.15 K (Hartree): -403.138343
Free energy at 298.15 K (Hartree): -403.180722
Heat capacity at 298.15 K (cal/mol K): 32.703
Atomization energy at 0 K (kcal/mol): -1925.7592325551
Atomization energy at 298.15 K (kcal/mol): -1938.2297189121
Atomization enthalpy at 298.15 K (kcal/mol): -1949.490995426
Atomization free energy at 298.15 K (kcal/mol): -1790.2059933931