Molecule SMILES: CC1C(O)CN1C(N)=O
Rotational constants A, B, C (GHz): 3.01791, 1.17796, 0.9155
Dipole moment mu (Debye): 4.3517
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1275.8406
Zero-point vibrational energy (Hartree): 0.158755
Internal energy at 0 K (Hartree): -456.368253
Internal energy at 298.15 K (Hartree): -456.358572
Enthalpy at 298.15 K (Hartree): -456.357628
Free energy at 298.15 K (Hartree): -456.403063
Heat capacity at 298.15 K (cal/mol K): 35.342
Atomization energy at 0 K (kcal/mol): -1778.851845547
Atomization energy at 298.15 K (kcal/mol): -1789.6625705991
Atomization enthalpy at 298.15 K (kcal/mol): -1800.331478617
Atomization free energy at 298.15 K (kcal/mol): -1650.56829815