Molecule SMILES: CCOC=NCC1CO1
Rotational constants A, B, C (GHz): 4.43664, 0.64712, 0.58182
Dipole moment mu (Debye): 1.9786
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1932.1816
Zero-point vibrational energy (Hartree): 0.168476
Internal energy at 0 K (Hartree): -440.252879
Internal energy at 298.15 K (Hartree): -440.242629
Enthalpy at 298.15 K (Hartree): -440.241685
Free energy at 298.15 K (Hartree): -440.290271
Heat capacity at 298.15 K (cal/mol K): 35.029
Atomization energy at 0 K (kcal/mol): -1855.0577935251
Atomization energy at 298.15 K (kcal/mol): -1866.4006462091
Atomization enthalpy at 298.15 K (kcal/mol): -1877.662550232
Atomization free energy at 298.15 K (kcal/mol): -1722.017100399