Molecule SMILES: OC1C2CC(=O)NC12
Rotational constants A, B, C (GHz): 3.83728, 1.77683, 1.73446
Dipole moment mu (Debye): 3.454
Isotropic polarizability alpha (Bohr^3): 60.32
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 804.6424
Zero-point vibrational energy (Hartree): 0.119963
Internal energy at 0 K (Hartree): -399.820804
Internal energy at 298.15 K (Hartree): -399.813788
Enthalpy at 298.15 K (Hartree): -399.812844
Free energy at 298.15 K (Hartree): -399.852109
Heat capacity at 298.15 K (cal/mol K): 26.702
Atomization energy at 0 K (kcal/mol): -1488.4601331261
Atomization energy at 298.15 K (kcal/mol): -1497.3889586871
Atomization enthalpy at 298.15 K (kcal/mol): -1505.686510194
Atomization free energy at 298.15 K (kcal/mol): -1387.468834666