Molecule SMILES: CC12NC(C=C1)C2O
Rotational constants A, B, C (GHz): 2.78876, 2.38821, 1.96178
Dipole moment mu (Debye): 0.5233
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 787.5089
Zero-point vibrational energy (Hartree): 0.143009
Internal energy at 0 K (Hartree): -363.81356
Internal energy at 298.15 K (Hartree): -363.80661
Enthalpy at 298.15 K (Hartree): -363.805666
Free energy at 298.15 K (Hartree): -363.844123
Heat capacity at 298.15 K (cal/mol K): 28.204
Atomization energy at 0 K (kcal/mol): -1620.247690779
Atomization energy at 298.15 K (kcal/mol): -1630.995664931
Atomization enthalpy at 298.15 K (kcal/mol): -1640.479208448
Atomization free energy at 298.15 K (kcal/mol): -1505.675842541