Molecule SMILES: OC1CNC(C#N)C1O
Rotational constants A, B, C (GHz): 1.93736, 1.7673, 1.45623
Dipole moment mu (Debye): 4.3982
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 998.2199
Zero-point vibrational energy (Hartree): 0.137457
Internal energy at 0 K (Hartree): -455.145877
Internal energy at 298.15 K (Hartree): -455.137483
Enthalpy at 298.15 K (Hartree): -455.136539
Free energy at 298.15 K (Hartree): -455.178996
Heat capacity at 298.15 K (cal/mol K): 31.681
Atomization energy at 0 K (kcal/mol): -1639.651524077
Atomization energy at 298.15 K (kcal/mol): -1649.492747724
Atomization enthalpy at 298.15 K (kcal/mol): -1658.9756637321
Atomization free energy at 298.15 K (kcal/mol): -1523.677820733