Molecule SMILES: CC1(C)NC1C(N)=O
Rotational constants A, B, C (GHz): 3.59232, 1.42832, 1.27515
Dipole moment mu (Debye): 4.7095
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1034.2706
Zero-point vibrational energy (Hartree): 0.152357
Internal energy at 0 K (Hartree): -381.13818
Internal energy at 298.15 K (Hartree): -381.128923
Enthalpy at 298.15 K (Hartree): -381.127979
Free energy at 298.15 K (Hartree): -381.172061
Heat capacity at 298.15 K (cal/mol K): 33.47
Atomization energy at 0 K (kcal/mol): -1675.002871101
Atomization energy at 298.15 K (kcal/mol): -1685.191107225
Atomization enthalpy at 298.15 K (kcal/mol): -1695.267646747
Atomization free energy at 298.15 K (kcal/mol): -1555.51950992