Molecule SMILES: OCC1CNC(=O)C1
Rotational constants A, B, C (GHz): 4.54007, 1.30005, 1.1753
Dipole moment mu (Debye): 3.2754
Isotropic polarizability alpha (Bohr^3): 64.36
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1030.9618
Zero-point vibrational energy (Hartree): 0.143682
Internal energy at 0 K (Hartree): -401.042641
Internal energy at 298.15 K (Hartree): -401.034738
Enthalpy at 298.15 K (Hartree): -401.033794
Free energy at 298.15 K (Hartree): -401.075228
Heat capacity at 298.15 K (cal/mol K): 28.969
Atomization energy at 0 K (kcal/mol): -1627.322227245
Atomization energy at 298.15 K (kcal/mol): -1637.4715578111
Atomization enthalpy at 298.15 K (kcal/mol): -1646.955101328
Atomization free energy at 298.15 K (kcal/mol): -1513.764433551