Molecule SMILES: CC1N(C(N)=O)C1(C)C
Rotational constants A, B, C (GHz): 2.18849, 1.40868, 1.15042
Dipole moment mu (Debye): 3.1835
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1206.8829
Zero-point vibrational energy (Hartree): 0.180509
Internal energy at 0 K (Hartree): -420.437605
Internal energy at 298.15 K (Hartree): -420.427178
Enthalpy at 298.15 K (Hartree): -420.426234
Free energy at 298.15 K (Hartree): -420.472464
Heat capacity at 298.15 K (cal/mol K): 38.645
Atomization energy at 0 K (kcal/mol): -1958.704082564
Atomization energy at 298.15 K (kcal/mol): -1970.8244188991
Atomization enthalpy at 298.15 K (kcal/mol): -1982.679318927
Atomization free energy at 298.15 K (kcal/mol): -1817.336345008