Molecule SMILES: CC1C(=O)C2NC12C=O
Rotational constants A, B, C (GHz): 2.97551, 1.27581, 1.07051
Dipole moment mu (Debye): 1.6055
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0614
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 1131.9627
Zero-point vibrational energy (Hartree): 0.122513
Internal energy at 0 K (Hartree): -437.867574
Internal energy at 298.15 K (Hartree): -437.859133
Enthalpy at 298.15 K (Hartree): -437.858189
Free energy at 298.15 K (Hartree): -437.900813
Heat capacity at 298.15 K (cal/mol K): 30.704
Atomization energy at 0 K (kcal/mol): -1613.960678108
Atomization energy at 298.15 K (kcal/mol): -1622.884483597
Atomization enthalpy at 298.15 K (kcal/mol): -1631.7744036
Atomization free energy at 298.15 K (kcal/mol): -1505.055863649