Molecule SMILES: OCC1CNC(=O)C1O
Rotational constants A, B, C (GHz): 2.60244, 1.31582, 1.03262
Dipole moment mu (Debye): 2.7768
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1170.1767
Zero-point vibrational energy (Hartree): 0.148621
Internal energy at 0 K (Hartree): -476.258495
Internal energy at 298.15 K (Hartree): -476.249646
Enthalpy at 298.15 K (Hartree): -476.248702
Free energy at 298.15 K (Hartree): -476.292167
Heat capacity at 298.15 K (cal/mol K): 32.867
Atomization energy at 0 K (kcal/mol): -1722.24865122
Atomization energy at 298.15 K (kcal/mol): -1732.692911016
Atomization enthalpy at 298.15 K (kcal/mol): -1742.768823029
Atomization free energy at 298.15 K (kcal/mol): -1599.988562714