Molecule SMILES: CCOC=NCCCO
Rotational constants A, B, C (GHz): 3.29059, 0.54273, 0.48915
Dipole moment mu (Debye): 2.0253
Isotropic polarizability alpha (Bohr^3): 84.05
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 2278.6586
Zero-point vibrational energy (Hartree): 0.191518
Internal energy at 0 K (Hartree): -441.473173
Internal energy at 298.15 K (Hartree): -441.46189
Enthalpy at 298.15 K (Hartree): -441.460946
Free energy at 298.15 K (Hartree): -441.511419
Heat capacity at 298.15 K (cal/mol K): 38.607
Atomization energy at 0 K (kcal/mol): -1992.951641257
Atomization energy at 298.15 K (kcal/mol): -2005.4233826321
Atomization enthalpy at 298.15 K (kcal/mol): -2017.871278665
Atomization free energy at 298.15 K (kcal/mol): -1847.075879045