Molecule SMILES: O=C1C2C3CN(C23)C1=O
Rotational constants A, B, C (GHz): 2.84018, 2.00278, 1.40438
Dipole moment mu (Debye): 5.3388
Isotropic polarizability alpha (Bohr^3): 65.96
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0807
HOMO-LUMO gap (Hartree): 0.1553
Electronic spatial extent r2 (Bohr^2): 880.6917
Zero-point vibrational energy (Hartree): 0.102187
Internal energy at 0 K (Hartree): -436.665057
Internal energy at 298.15 K (Hartree): -436.658593
Enthalpy at 298.15 K (Hartree): -436.657649
Free energy at 298.15 K (Hartree): -436.69605
Heat capacity at 298.15 K (cal/mol K): 25.285
Atomization energy at 0 K (kcal/mol): -1487.222057869
Atomization energy at 298.15 K (kcal/mol): -1495.609343163
Atomization enthalpy at 298.15 K (kcal/mol): -1503.313271156
Atomization free energy at 298.15 K (kcal/mol): -1390.2788199681