Molecule SMILES: CC1NC1C(O)C1CO1
Rotational constants A, B, C (GHz): 3.61699, 0.9474, 0.85276
Dipole moment mu (Debye): 0.8699
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1413.6745
Zero-point vibrational energy (Hartree): 0.170095
Internal energy at 0 K (Hartree): -440.231677
Internal energy at 298.15 K (Hartree): -440.222282
Enthalpy at 298.15 K (Hartree): -440.221338
Free energy at 298.15 K (Hartree): -440.266642
Heat capacity at 298.15 K (cal/mol K): 34.588
Atomization energy at 0 K (kcal/mol): -1841.753347707
Atomization energy at 298.15 K (kcal/mol): -1853.632720586
Atomization enthalpy at 298.15 K (kcal/mol): -1864.894624609
Atomization free energy at 298.15 K (kcal/mol): -1707.189690238