Molecule SMILES: OC1CNC(=O)CC1O
Rotational constants A, B, C (GHz): 2.98086, 1.28922, 1.05432
Dipole moment mu (Debye): 2.2169
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1142.9158
Zero-point vibrational energy (Hartree): 0.149142
Internal energy at 0 K (Hartree): -476.263507
Internal energy at 298.15 K (Hartree): -476.254955
Enthalpy at 298.15 K (Hartree): -476.254011
Free energy at 298.15 K (Hartree): -476.296634
Heat capacity at 298.15 K (cal/mol K): 32.646
Atomization energy at 0 K (kcal/mol): -1725.3937263281
Atomization energy at 298.15 K (kcal/mol): -1736.024356297
Atomization enthalpy at 298.15 K (kcal/mol): -1746.10026831
Atomization free energy at 298.15 K (kcal/mol): -1602.791645417