Molecule SMILES: CC1CN(C=N1)C(C)=O
Rotational constants A, B, C (GHz): 3.70726, 1.07596, 0.88786
Dipole moment mu (Debye): 1.1214
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1334.0841
Zero-point vibrational energy (Hartree): 0.159506
Internal energy at 0 K (Hartree): -419.264524
Internal energy at 298.15 K (Hartree): -419.255369
Enthalpy at 298.15 K (Hartree): -419.254425
Free energy at 298.15 K (Hartree): -419.2991
Heat capacity at 298.15 K (cal/mol K): 32.938
Atomization energy at 0 K (kcal/mol): -1850.436817249
Atomization energy at 298.15 K (kcal/mol): -1861.578239544
Atomization enthalpy at 298.15 K (kcal/mol): -1872.247147562
Atomization free energy at 298.15 K (kcal/mol): -1722.262456418