Molecule SMILES: CC1(O)C(NC1=N)C=O
Rotational constants A, B, C (GHz): 2.54042, 1.30762, 1.12181
Dipole moment mu (Debye): 2.8279
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1140.7677
Zero-point vibrational energy (Hartree): 0.133248
Internal energy at 0 K (Hartree): -455.141925
Internal energy at 298.15 K (Hartree): -455.132405
Enthalpy at 298.15 K (Hartree): -455.131461
Free energy at 298.15 K (Hartree): -455.176438
Heat capacity at 298.15 K (cal/mol K): 34.366
Atomization energy at 0 K (kcal/mol): -1637.1716085091
Atomization energy at 298.15 K (kcal/mol): -1646.3062570221
Atomization enthalpy at 298.15 K (kcal/mol): -1655.7891730301
Atomization free energy at 298.15 K (kcal/mol): -1522.072652711