Molecule SMILES: CC12CC1CC2NC=O
Rotational constants A, B, C (GHz): 2.97703, 1.09082, 0.96451
Dipole moment mu (Debye): 3.6354
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1302.6432
Zero-point vibrational energy (Hartree): 0.170867
Internal energy at 0 K (Hartree): -403.153414
Internal energy at 298.15 K (Hartree): -403.144355
Enthalpy at 298.15 K (Hartree): -403.143411
Free energy at 298.15 K (Hartree): -403.188041
Heat capacity at 298.15 K (cal/mol K): 33.719
Atomization energy at 0 K (kcal/mol): -1929.3184636031
Atomization energy at 298.15 K (kcal/mol): -1941.4093070151
Atomization enthalpy at 298.15 K (kcal/mol): -1952.671211038
Atomization free energy at 298.15 K (kcal/mol): -1794.7987317641