Molecule SMILES: CC1C2NC(=O)C1C=C2
Rotational constants A, B, C (GHz): 2.2234, 2.00838, 1.5286
Dipole moment mu (Debye): 3.5835
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 952.014
Zero-point vibrational energy (Hartree): 0.150216
Internal energy at 0 K (Hartree): -401.983587
Internal energy at 298.15 K (Hartree): -401.976349
Enthalpy at 298.15 K (Hartree): -401.975405
Free energy at 298.15 K (Hartree): -402.014841
Heat capacity at 298.15 K (cal/mol K): 29.622
Atomization energy at 0 K (kcal/mol): -1823.093112574
Atomization energy at 298.15 K (kcal/mol): -1834.5495443871
Atomization enthalpy at 298.15 K (kcal/mol): -1844.6254564
Atomization free energy at 298.15 K (kcal/mol): -1699.82775465