Molecule SMILES: CCCOC=NC(C)C
Rotational constants A, B, C (GHz): 5.84129, 0.48098, 0.46662
Dipole moment mu (Debye): 2.785
Isotropic polarizability alpha (Bohr^3): 93.28
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 2501.0278
Zero-point vibrational energy (Hartree): 0.214114
Internal energy at 0 K (Hartree): -405.561129
Internal energy at 298.15 K (Hartree): -405.549442
Enthalpy at 298.15 K (Hartree): -405.548498
Free energy at 298.15 K (Hartree): -405.5996
Heat capacity at 298.15 K (cal/mol K): 40.639
Atomization energy at 0 K (kcal/mol): -2184.47805571
Atomization energy at 298.15 K (kcal/mol): -2198.474016446
Atomization enthalpy at 298.15 K (kcal/mol): -2212.107904489
Atomization free energy at 298.15 K (kcal/mol): -2025.628544923