Molecule SMILES: CC1C(=O)C2CN2C1=O
Rotational constants A, B, C (GHz): 2.23216, 1.98229, 1.17524
Dipole moment mu (Debye): 1.2271
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1020.2027
Zero-point vibrational energy (Hartree): 0.123583
Internal energy at 0 K (Hartree): -437.909755
Internal energy at 298.15 K (Hartree): -437.901725
Enthalpy at 298.15 K (Hartree): -437.900781
Free energy at 298.15 K (Hartree): -437.942766
Heat capacity at 298.15 K (cal/mol K): 29.601
Atomization energy at 0 K (kcal/mol): -1640.4296352371
Atomization energy at 298.15 K (kcal/mol): -1649.611346925
Atomization enthalpy at 298.15 K (kcal/mol): -1658.501266928
Atomization free energy at 298.15 K (kcal/mol): -1531.381748726