Molecule SMILES: CN1C2C(C=O)C2C1=O
Rotational constants A, B, C (GHz): 2.21619, 1.66827, 1.4891
Dipole moment mu (Debye): 4.4789
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 982.7002
Zero-point vibrational energy (Hartree): 0.122952
Internal energy at 0 K (Hartree): -437.878093
Internal energy at 298.15 K (Hartree): -437.869624
Enthalpy at 298.15 K (Hartree): -437.86868
Free energy at 298.15 K (Hartree): -437.911836
Heat capacity at 298.15 K (cal/mol K): 30.094
Atomization energy at 0 K (kcal/mol): -1620.561445279
Atomization energy at 298.15 K (kcal/mol): -1629.467680516
Atomization enthalpy at 298.15 K (kcal/mol): -1638.357600519
Atomization free energy at 298.15 K (kcal/mol): -1511.972895356