Molecule SMILES: O=CC1NC2C1NC2=O
Rotational constants A, B, C (GHz): 3.00042, 1.40264, 1.20217
Dipole moment mu (Debye): 4.5901
Isotropic polarizability alpha (Bohr^3): 65.19
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1028.108
Zero-point vibrational energy (Hartree): 0.112675
Internal energy at 0 K (Hartree): -453.9299
Internal energy at 298.15 K (Hartree): -453.922208
Enthalpy at 298.15 K (Hartree): -453.921263
Free energy at 298.15 K (Hartree): -453.96278
Heat capacity at 298.15 K (cal/mol K): 28.276
Atomization energy at 0 K (kcal/mol): -1504.466632698
Atomization energy at 298.15 K (kcal/mol): -1512.9712621751
Atomization enthalpy at 298.15 K (kcal/mol): -1521.267558664
Atomization free energy at 298.15 K (kcal/mol): -1401.713916475