Molecule SMILES: OC1CNC=CC1=O
Rotational constants A, B, C (GHz): 3.27467, 2.18438, 1.36285
Dipole moment mu (Debye): 5.1203
Isotropic polarizability alpha (Bohr^3): 65.12
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 855.0505
Zero-point vibrational energy (Hartree): 0.121117
Internal energy at 0 K (Hartree): -399.835108
Internal energy at 298.15 K (Hartree): -399.828257
Enthalpy at 298.15 K (Hartree): -399.827313
Free energy at 298.15 K (Hartree): -399.865933
Heat capacity at 298.15 K (cal/mol K): 26.538
Atomization energy at 0 K (kcal/mol): -1497.436021862
Atomization energy at 298.15 K (kcal/mol): -1506.468386408
Atomization enthalpy at 298.15 K (kcal/mol): -1514.765937915
Atomization free energy at 298.15 K (kcal/mol): -1396.143519082