Molecule SMILES: CC12NC1C(O)C=C2
Rotational constants A, B, C (GHz): 4.20165, 1.81725, 1.48949
Dipole moment mu (Debye): 2.7975
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 875.452
Zero-point vibrational energy (Hartree): 0.143162
Internal energy at 0 K (Hartree): -363.843179
Internal energy at 298.15 K (Hartree): -363.835954
Enthalpy at 298.15 K (Hartree): -363.83501
Free energy at 298.15 K (Hartree): -363.874168
Heat capacity at 298.15 K (cal/mol K): 28.57
Atomization energy at 0 K (kcal/mol): -1638.83387985
Atomization energy at 298.15 K (kcal/mol): -1649.4092890271
Atomization enthalpy at 298.15 K (kcal/mol): -1658.892832544
Atomization free energy at 298.15 K (kcal/mol): -1524.529350446