Molecule SMILES: CC1CC11CNC1=O
Rotational constants A, B, C (GHz): 3.58872, 1.63705, 1.37033
Dipole moment mu (Debye): 3.6359
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 952.8322
Zero-point vibrational energy (Hartree): 0.142026
Internal energy at 0 K (Hartree): -363.874857
Internal energy at 298.15 K (Hartree): -363.86674
Enthalpy at 298.15 K (Hartree): -363.865796
Free energy at 298.15 K (Hartree): -363.907734
Heat capacity at 298.15 K (cal/mol K): 29.385
Atomization energy at 0 K (kcal/mol): -1658.7121099521
Atomization energy at 298.15 K (kcal/mol): -1668.7277811011
Atomization enthalpy at 298.15 K (kcal/mol): -1678.211324618
Atomization free energy at 298.15 K (kcal/mol): -1545.5923175401