Molecule SMILES: COCCCOC(C)=N
Rotational constants A, B, C (GHz): 6.65484, 0.48364, 0.4573
Dipole moment mu (Debye): 0.4983
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 2406.794
Zero-point vibrational energy (Hartree): 0.191638
Internal energy at 0 K (Hartree): -441.487277
Internal energy at 298.15 K (Hartree): -441.476007
Enthalpy at 298.15 K (Hartree): -441.475063
Free energy at 298.15 K (Hartree): -441.52545
Heat capacity at 298.15 K (cal/mol K): 38.091
Atomization energy at 0 K (kcal/mol): -2001.8020281931
Atomization energy at 298.15 K (kcal/mol): -2014.2819271851
Atomization enthalpy at 298.15 K (kcal/mol): -2026.729823218
Atomization free energy at 298.15 K (kcal/mol): -1855.880457824