Molecule SMILES: CC(=O)C1(C)NC1C=O
Rotational constants A, B, C (GHz): 2.13357, 1.25717, 1.08617
Dipole moment mu (Debye): 3.8119
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1222.7396
Zero-point vibrational energy (Hartree): 0.14381
Internal energy at 0 K (Hartree): -439.08939
Internal energy at 298.15 K (Hartree): -439.079433
Enthalpy at 298.15 K (Hartree): -439.078489
Free energy at 298.15 K (Hartree): -439.124898
Heat capacity at 298.15 K (cal/mol K): 35.018
Atomization energy at 0 K (kcal/mol): -1752.809594538
Atomization energy at 298.15 K (kcal/mol): -1762.559201871
Atomization enthalpy at 298.15 K (kcal/mol): -1772.635113884
Atomization free energy at 298.15 K (kcal/mol): -1631.957636228