Molecule SMILES: NC1C(OC1=O)C(N)=O
Rotational constants A, B, C (GHz): 2.89293, 1.14046, 0.99887
Dipole moment mu (Debye): 4.4806
Isotropic polarizability alpha (Bohr^3): 62.66
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1198.1946
Zero-point vibrational energy (Hartree): 0.112422
Internal energy at 0 K (Hartree): -491.125299
Internal energy at 298.15 K (Hartree): -491.116262
Enthalpy at 298.15 K (Hartree): -491.115318
Free energy at 298.15 K (Hartree): -491.160846
Heat capacity at 298.15 K (cal/mol K): 31.744
Atomization energy at 0 K (kcal/mol): -1490.4054110261
Atomization energy at 298.15 K (kcal/mol): -1498.065413389
Atomization enthalpy at 298.15 K (kcal/mol): -1506.362337387
Atomization free energy at 298.15 K (kcal/mol): -1389.070237634