Molecule SMILES: O=CC1OCCNC1=O
Rotational constants A, B, C (GHz): 2.36233, 1.59311, 1.06013
Dipole moment mu (Debye): 4.6248
Isotropic polarizability alpha (Bohr^3): 66.71
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1103.8766
Zero-point vibrational energy (Hartree): 0.12462
Internal energy at 0 K (Hartree): -475.056315
Internal energy at 298.15 K (Hartree): -475.048191
Enthalpy at 298.15 K (Hartree): -475.047247
Free energy at 298.15 K (Hartree): -475.089692
Heat capacity at 298.15 K (cal/mol K): 29.468
Atomization energy at 0 K (kcal/mol): -1595.7215015141
Atomization energy at 298.15 K (kcal/mol): -1604.843599847
Atomization enthalpy at 298.15 K (kcal/mol): -1613.7335198501
Atomization free energy at 298.15 K (kcal/mol): -1486.6472596251