Molecule SMILES: C1C=CCOCOC=N1
Rotational constants A, B, C (GHz): 2.18033, 1.97528, 1.16951
Dipole moment mu (Debye): 1.772
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1050.0583
Zero-point vibrational energy (Hartree): 0.149546
Internal energy at 0 K (Hartree): -439.06502
Internal energy at 298.15 K (Hartree): -439.057296
Enthalpy at 298.15 K (Hartree): -439.056352
Free energy at 298.15 K (Hartree): -439.097093
Heat capacity at 298.15 K (cal/mol K): 29.891
Atomization energy at 0 K (kcal/mol): -1737.5172002081
Atomization energy at 298.15 K (kcal/mol): -1748.668035138
Atomization enthalpy at 298.15 K (kcal/mol): -1758.743947151
Atomization free energy at 298.15 K (kcal/mol): -1614.5097484831