Molecule SMILES: CN=C1OCCOC1C
Rotational constants A, B, C (GHz): 2.35982, 1.51724, 0.97356
Dipole moment mu (Debye): 2.1642
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1243.0497
Zero-point vibrational energy (Hartree): 0.170585
Internal energy at 0 K (Hartree): -440.292126
Internal energy at 298.15 K (Hartree): -440.282837
Enthalpy at 298.15 K (Hartree): -440.281892
Free energy at 298.15 K (Hartree): -440.326667
Heat capacity at 298.15 K (cal/mol K): 33.784
Atomization energy at 0 K (kcal/mol): -1879.685639248
Atomization energy at 298.15 K (kcal/mol): -1891.631528081
Atomization enthalpy at 298.15 K (kcal/mol): -1902.892804595
Atomization free energy at 298.15 K (kcal/mol): -1744.855917963