Molecule SMILES: CC(=N)OCCCCO
Rotational constants A, B, C (GHz): 6.49336, 0.4622, 0.43736
Dipole moment mu (Debye): 3.2394
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 2460.0149
Zero-point vibrational energy (Hartree): 0.192028
Internal energy at 0 K (Hartree): -441.492386
Internal energy at 298.15 K (Hartree): -441.481182
Enthalpy at 298.15 K (Hartree): -441.480237
Free energy at 298.15 K (Hartree): -441.530168
Heat capacity at 298.15 K (cal/mol K): 38.555
Atomization energy at 0 K (kcal/mol): -2005.0079716741
Atomization energy at 298.15 K (kcal/mol): -2017.52928626
Atomization enthalpy at 298.15 K (kcal/mol): -2029.976554784
Atomization free energy at 298.15 K (kcal/mol): -1858.841045286