Molecule SMILES: CC1C(O)C1NC(N)=O
Rotational constants A, B, C (GHz): 2.85351, 0.94059, 0.90179
Dipole moment mu (Debye): 2.8409
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1397.6904
Zero-point vibrational energy (Hartree): 0.158564
Internal energy at 0 K (Hartree): -456.362523
Internal energy at 298.15 K (Hartree): -456.352518
Enthalpy at 298.15 K (Hartree): -456.351574
Free energy at 298.15 K (Hartree): -456.398268
Heat capacity at 298.15 K (cal/mol K): 36.441
Atomization energy at 0 K (kcal/mol): -1775.2562189771
Atomization energy at 298.15 K (kcal/mol): -1785.863631113
Atomization enthalpy at 298.15 K (kcal/mol): -1796.5325391311
Atomization free energy at 298.15 K (kcal/mol): -1647.559392495