Molecule SMILES: CC1=NCCCCO1
Rotational constants A, B, C (GHz): 3.39601, 1.85147, 1.29849
Dipole moment mu (Debye): 1.8032
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 980.6263
Zero-point vibrational energy (Hartree): 0.166723
Internal energy at 0 K (Hartree): -365.083301
Internal energy at 298.15 K (Hartree): -365.075385
Enthalpy at 298.15 K (Hartree): -365.074441
Free energy at 298.15 K (Hartree): -365.115599
Heat capacity at 298.15 K (cal/mol K): 29.74
Atomization energy at 0 K (kcal/mol): -1789.169976034
Atomization energy at 298.15 K (kcal/mol): -1801.08888198
Atomization enthalpy at 298.15 K (kcal/mol): -1811.758417507
Atomization free energy at 298.15 K (kcal/mol): -1662.315894139