Molecule SMILES: CN1C(C=O)C1C(N)=O
Rotational constants A, B, C (GHz): 2.28251, 1.2627, 1.0621
Dipole moment mu (Debye): 4.6998
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1198.625
Zero-point vibrational energy (Hartree): 0.13396
Internal energy at 0 K (Hartree): -455.147758
Internal energy at 298.15 K (Hartree): -455.138093
Enthalpy at 298.15 K (Hartree): -455.137149
Free energy at 298.15 K (Hartree): -455.182801
Heat capacity at 298.15 K (cal/mol K): 34.108
Atomization energy at 0 K (kcal/mol): -1640.8318685061
Atomization energy at 298.15 K (kcal/mol): -1649.875528214
Atomization enthalpy at 298.15 K (kcal/mol): -1659.358444222
Atomization free energy at 298.15 K (kcal/mol): -1526.065492478