Molecule SMILES: CC1NC1C1(O)COC1
Rotational constants A, B, C (GHz): 3.04821, 1.15819, 1.10892
Dipole moment mu (Debye): 3.1882
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1205.902
Zero-point vibrational energy (Hartree): 0.170722
Internal energy at 0 K (Hartree): -440.236284
Internal energy at 298.15 K (Hartree): -440.227422
Enthalpy at 298.15 K (Hartree): -440.226477
Free energy at 298.15 K (Hartree): -440.270055
Heat capacity at 298.15 K (cal/mol K): 33.62
Atomization energy at 0 K (kcal/mol): -1844.6442816701
Atomization energy at 298.15 K (kcal/mol): -1856.858116846
Atomization enthalpy at 298.15 K (kcal/mol): -1868.11939336
Atomization free energy at 298.15 K (kcal/mol): -1709.331378455