Molecule SMILES: OC1CNC=CC(=O)C1
Rotational constants A, B, C (GHz): 2.24966, 1.55104, 1.00341
Dipole moment mu (Debye): 3.3426
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0572
HOMO-LUMO gap (Hartree): 0.1781
Electronic spatial extent r2 (Bohr^2): 1162.2692
Zero-point vibrational energy (Hartree): 0.148388
Internal energy at 0 K (Hartree): -439.087438
Internal energy at 298.15 K (Hartree): -439.078893
Enthalpy at 298.15 K (Hartree): -439.077949
Free energy at 298.15 K (Hartree): -439.120845
Heat capacity at 298.15 K (cal/mol K): 32.195
Atomization energy at 0 K (kcal/mol): -1751.5846969701
Atomization energy at 298.15 K (kcal/mol): -1762.220347011
Atomization enthalpy at 298.15 K (kcal/mol): -1772.296259024
Atomization free energy at 298.15 K (kcal/mol): -1629.414342251