Molecule SMILES: CC1OC1C(O)C1CN1
Rotational constants A, B, C (GHz): 3.64522, 0.94186, 0.85193
Dipole moment mu (Debye): 3.6798
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1417.8555
Zero-point vibrational energy (Hartree): 0.169625
Internal energy at 0 K (Hartree): -440.230013
Internal energy at 298.15 K (Hartree): -440.220359
Enthalpy at 298.15 K (Hartree): -440.219415
Free energy at 298.15 K (Hartree): -440.265158
Heat capacity at 298.15 K (cal/mol K): 35.083
Atomization energy at 0 K (kcal/mol): -1840.7091727311
Atomization energy at 298.15 K (kcal/mol): -1852.426020779
Atomization enthalpy at 298.15 K (kcal/mol): -1863.687924802
Atomization free energy at 298.15 K (kcal/mol): -1706.258466882