Molecule SMILES: CCOC(=N)CC1CO1
Rotational constants A, B, C (GHz): 5.77524, 0.676, 0.62452
Dipole moment mu (Debye): 2.6145
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1808.4523
Zero-point vibrational energy (Hartree): 0.169488
Internal energy at 0 K (Hartree): -440.273342
Internal energy at 298.15 K (Hartree): -440.263458
Enthalpy at 298.15 K (Hartree): -440.262514
Free energy at 298.15 K (Hartree): -440.309625
Heat capacity at 298.15 K (cal/mol K): 34.774
Atomization energy at 0 K (kcal/mol): -1867.8985101921
Atomization energy at 298.15 K (kcal/mol): -1879.47103117
Atomization enthalpy at 298.15 K (kcal/mol): -1890.732935193
Atomization free energy at 298.15 K (kcal/mol): -1734.161909585