Molecule SMILES: CN1C(CC1=O)C(N)=O
Rotational constants A, B, C (GHz): 2.97477, 1.19737, 1.02518
Dipole moment mu (Debye): 5.8552
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1192.0101
Zero-point vibrational energy (Hartree): 0.135208
Internal energy at 0 K (Hartree): -455.201204
Internal energy at 298.15 K (Hartree): -455.191681
Enthalpy at 298.15 K (Hartree): -455.190737
Free energy at 298.15 K (Hartree): -455.236564
Heat capacity at 298.15 K (cal/mol K): 33.217
Atomization energy at 0 K (kcal/mol): -1674.3697145201
Atomization energy at 298.15 K (kcal/mol): -1683.502480506
Atomization enthalpy at 298.15 K (kcal/mol): -1692.985396514
Atomization free energy at 298.15 K (kcal/mol): -1559.802258845