Molecule SMILES: CC12NC1C(C=O)C=C2
Rotational constants A, B, C (GHz): 4.11345, 1.11802, 0.98437
Dipole moment mu (Debye): 3.947
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1216.9328
Zero-point vibrational energy (Hartree): 0.14733
Internal energy at 0 K (Hartree): -401.94108
Internal energy at 298.15 K (Hartree): -401.932807
Enthalpy at 298.15 K (Hartree): -401.931863
Free energy at 298.15 K (Hartree): -401.974145
Heat capacity at 298.15 K (cal/mol K): 31.361
Atomization energy at 0 K (kcal/mol): -1796.419587511
Atomization energy at 298.15 K (kcal/mol): -1807.2265475091
Atomization enthalpy at 298.15 K (kcal/mol): -1817.302459522
Atomization free energy at 298.15 K (kcal/mol): -1674.2906483861