Molecule SMILES: CC1NC11CN(C)C1=O
Rotational constants A, B, C (GHz): 3.14797, 1.14887, 0.96554
Dipole moment mu (Debye): 2.7197
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1290.2295
Zero-point vibrational energy (Hartree): 0.158873
Internal energy at 0 K (Hartree): -419.207758
Internal energy at 298.15 K (Hartree): -419.198365
Enthalpy at 298.15 K (Hartree): -419.197421
Free energy at 298.15 K (Hartree): -419.242178
Heat capacity at 298.15 K (cal/mol K): 33.53
Atomization energy at 0 K (kcal/mol): -1814.815641355
Atomization energy at 298.15 K (kcal/mol): -1825.8077165081
Atomization enthalpy at 298.15 K (kcal/mol): -1836.476624526
Atomization free energy at 298.15 K (kcal/mol): -1686.5433891201