Molecule SMILES: CCOC=NCC1CC1
Rotational constants A, B, C (GHz): 3.27266, 0.72491, 0.63429
Dipole moment mu (Debye): 2.9546
Isotropic polarizability alpha (Bohr^3): 86.75
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1840.0206
Zero-point vibrational energy (Hartree): 0.192715
Internal energy at 0 K (Hartree): -404.330203
Internal energy at 298.15 K (Hartree): -404.319953
Enthalpy at 298.15 K (Hartree): -404.319009
Free energy at 298.15 K (Hartree): -404.36688
Heat capacity at 298.15 K (cal/mol K): 36.586
Atomization energy at 0 K (kcal/mol): -2039.91253229
Atomization energy at 298.15 K (kcal/mol): -2053.033117971
Atomization enthalpy at 298.15 K (kcal/mol): -2065.481014004
Atomization free energy at 298.15 K (kcal/mol): -1893.308232129