Molecule SMILES: CCOC=NC(C)CC
Rotational constants A, B, C (GHz): 3.08993, 0.65185, 0.56828
Dipole moment mu (Debye): 2.7172
Isotropic polarizability alpha (Bohr^3): 92.43
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 2083.1601
Zero-point vibrational energy (Hartree): 0.214171
Internal energy at 0 K (Hartree): -405.561302
Internal energy at 298.15 K (Hartree): -405.549685
Enthalpy at 298.15 K (Hartree): -405.548741
Free energy at 298.15 K (Hartree): -405.599463
Heat capacity at 298.15 K (cal/mol K): 40.633
Atomization energy at 0 K (kcal/mol): -2184.586614767
Atomization energy at 298.15 K (kcal/mol): -2198.626501133
Atomization enthalpy at 298.15 K (kcal/mol): -2212.260389176
Atomization free energy at 298.15 K (kcal/mol): -2025.54257619