Molecule SMILES: CCCCOC=NCC
Rotational constants A, B, C (GHz): 3.45531, 0.53113, 0.49252
Dipole moment mu (Debye): 2.9667
Isotropic polarizability alpha (Bohr^3): 91.25
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 2371.2553
Zero-point vibrational energy (Hartree): 0.215096
Internal energy at 0 K (Hartree): -405.553509
Internal energy at 298.15 K (Hartree): -405.542115
Enthalpy at 298.15 K (Hartree): -405.541171
Free energy at 298.15 K (Hartree): -405.591763
Heat capacity at 298.15 K (cal/mol K): 39.799
Atomization energy at 0 K (kcal/mol): -2179.6964371301
Atomization energy at 298.15 K (kcal/mol): -2193.8762580031
Atomization enthalpy at 298.15 K (kcal/mol): -2207.510146046
Atomization free energy at 298.15 K (kcal/mol): -2020.71075689