Molecule SMILES: O=C1C2C3C1C(=O)CN23
Rotational constants A, B, C (GHz): 2.67215, 1.92318, 1.39355
Dipole moment mu (Debye): 3.2405
Isotropic polarizability alpha (Bohr^3): 66.12
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 897.7595
Zero-point vibrational energy (Hartree): 0.101599
Internal energy at 0 K (Hartree): -436.677443
Internal energy at 298.15 K (Hartree): -436.670928
Enthalpy at 298.15 K (Hartree): -436.669984
Free energy at 298.15 K (Hartree): -436.708533
Heat capacity at 298.15 K (cal/mol K): 25.532
Atomization energy at 0 K (kcal/mol): -1494.9943843431
Atomization energy at 298.15 K (kcal/mol): -1503.349666678
Atomization enthalpy at 298.15 K (kcal/mol): -1511.053594671
Atomization free energy at 298.15 K (kcal/mol): -1398.1120148151