Molecule SMILES: CC1NC1C1OCC1O
Rotational constants A, B, C (GHz): 3.02904, 1.13109, 0.90077
Dipole moment mu (Debye): 1.9745
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1330.3329
Zero-point vibrational energy (Hartree): 0.17019
Internal energy at 0 K (Hartree): -440.230327
Internal energy at 298.15 K (Hartree): -440.220867
Enthalpy at 298.15 K (Hartree): -440.219922
Free energy at 298.15 K (Hartree): -440.265601
Heat capacity at 298.15 K (cal/mol K): 34.236
Atomization energy at 0 K (kcal/mol): -1840.906210557
Atomization energy at 298.15 K (kcal/mol): -1852.744795351
Atomization enthalpy at 298.15 K (kcal/mol): -1864.006071865
Atomization free energy at 298.15 K (kcal/mol): -1706.536453369