Molecule SMILES: CCCOC=NCCO
Rotational constants A, B, C (GHz): 6.65523, 0.45244, 0.43769
Dipole moment mu (Debye): 4.7052
Isotropic polarizability alpha (Bohr^3): 86.11
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 2548.4926
Zero-point vibrational energy (Hartree): 0.191933
Internal energy at 0 K (Hartree): -441.48167
Internal energy at 298.15 K (Hartree): -441.470538
Enthalpy at 298.15 K (Hartree): -441.469594
Free energy at 298.15 K (Hartree): -441.520381
Heat capacity at 298.15 K (cal/mol K): 38.022
Atomization energy at 0 K (kcal/mol): -1998.2835852301
Atomization energy at 298.15 K (kcal/mol): -2010.850080464
Atomization enthalpy at 298.15 K (kcal/mol): -2023.297976497
Atomization free energy at 298.15 K (kcal/mol): -1852.699614703