Molecule SMILES: C1CNC=CC(=O)C1=O
Rotational constants A, B, C (GHz): 2.49417, 1.63874, 1.03848
Dipole moment mu (Debye): 7.5466
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0674
HOMO-LUMO gap (Hartree): 0.1554
Electronic spatial extent r2 (Bohr^2): 1097.7751
Zero-point vibrational energy (Hartree): 0.125941
Internal energy at 0 K (Hartree): -437.920617
Internal energy at 298.15 K (Hartree): -437.912603
Enthalpy at 298.15 K (Hartree): -437.911659
Free energy at 298.15 K (Hartree): -437.954017
Heat capacity at 298.15 K (cal/mol K): 29.606
Atomization energy at 0 K (kcal/mol): -1647.245637995
Atomization energy at 298.15 K (kcal/mol): -1656.437389827
Atomization enthalpy at 298.15 K (kcal/mol): -1665.32730983
Atomization free energy at 298.15 K (kcal/mol): -1538.4418524851