Molecule SMILES: C1C(CO1)NC2COC2
Rotational constants A, B, C (GHz): 4.90269, 0.77999, 0.70895
Dipole moment mu (Debye): 0.8609
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1574.1099
Zero-point vibrational energy (Hartree): 0.171312
Internal energy at 0 K (Hartree): -440.217232
Internal energy at 298.15 K (Hartree): -440.208388
Enthalpy at 298.15 K (Hartree): -440.207444
Free energy at 298.15 K (Hartree): -440.252389
Heat capacity at 298.15 K (cal/mol K): 31.552
Atomization energy at 0 K (kcal/mol): -1832.6889802021
Atomization energy at 298.15 K (kcal/mol): -1844.9141105401
Atomization enthalpy at 298.15 K (kcal/mol): -1856.176014563
Atomization free energy at 298.15 K (kcal/mol): -1698.245804461