Molecule SMILES: CC1CC2(NC12)C(N)=O
Rotational constants A, B, C (GHz): 3.89938, 1.11202, 0.95096
Dipole moment mu (Debye): 3.3265
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1263.5789
Zero-point vibrational energy (Hartree): 0.159688
Internal energy at 0 K (Hartree): -419.206662
Internal energy at 298.15 K (Hartree): -419.197688
Enthalpy at 298.15 K (Hartree): -419.196744
Free energy at 298.15 K (Hartree): -419.240216
Heat capacity at 298.15 K (cal/mol K): 33.947
Atomization energy at 0 K (kcal/mol): -1814.127891491
Atomization energy at 298.15 K (kcal/mol): -1825.3828929151
Atomization enthalpy at 298.15 K (kcal/mol): -1836.0518009331
Atomization free energy at 298.15 K (kcal/mol): -1685.312216462