Molecule SMILES: OCC1CNC(=O)O1
Rotational constants A, B, C (GHz): 3.77754, 1.60444, 1.2497
Dipole moment mu (Debye): 4.3936
Isotropic polarizability alpha (Bohr^3): 57.07
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 941.8502
Zero-point vibrational energy (Hartree): 0.120481
Internal energy at 0 K (Hartree): -436.983059
Internal energy at 298.15 K (Hartree): -436.975664
Enthalpy at 298.15 K (Hartree): -436.97472
Free energy at 298.15 K (Hartree): -437.01519
Heat capacity at 298.15 K (cal/mol K): 26.811
Atomization energy at 0 K (kcal/mol): -1453.6007531581
Atomization energy at 298.15 K (kcal/mol): -1462.2911252991
Atomization enthalpy at 298.15 K (kcal/mol): -1470.588676806
Atomization free energy at 298.15 K (kcal/mol): -1352.87175346