Molecule SMILES: C1CNC=CC(=O)C=C1
Rotational constants A, B, C (GHz): 2.32157, 1.61404, 1.05231
Dipole moment mu (Debye): 5.8029
Isotropic polarizability alpha (Bohr^3): 84.29
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.1716
Electronic spatial extent r2 (Bohr^2): 1142.1208
Zero-point vibrational energy (Hartree): 0.149978
Internal energy at 0 K (Hartree): -401.966896
Internal energy at 298.15 K (Hartree): -401.958837
Enthalpy at 298.15 K (Hartree): -401.957893
Free energy at 298.15 K (Hartree): -401.999674
Heat capacity at 298.15 K (cal/mol K): 30.928
Atomization energy at 0 K (kcal/mol): -1812.6193598551
Atomization energy at 298.15 K (kcal/mol): -1823.560606779
Atomization enthalpy at 298.15 K (kcal/mol): -1833.636518792
Atomization free energy at 298.15 K (kcal/mol): -1690.3103256471