Molecule SMILES: CC1C(C=O)N1C(N)=O
Rotational constants A, B, C (GHz): 2.1227, 1.6847, 1.27192
Dipole moment mu (Debye): 3.8272
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1051.6528
Zero-point vibrational energy (Hartree): 0.134179
Internal energy at 0 K (Hartree): -455.165643
Internal energy at 298.15 K (Hartree): -455.156288
Enthalpy at 298.15 K (Hartree): -455.155344
Free energy at 298.15 K (Hartree): -455.200149
Heat capacity at 298.15 K (cal/mol K): 33.592
Atomization energy at 0 K (kcal/mol): -1652.0548669711
Atomization energy at 298.15 K (kcal/mol): -1661.293054469
Atomization enthalpy at 298.15 K (kcal/mol): -1670.7759704771
Atomization free energy at 298.15 K (kcal/mol): -1536.9515186101