Molecule SMILES: CC1=NCCCO1
Rotational constants A, B, C (GHz): 4.89946, 2.49823, 1.77206
Dipole moment mu (Debye): 1.801
Isotropic polarizability alpha (Bohr^3): 62.09
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 732.4653
Zero-point vibrational energy (Hartree): 0.138387
Internal energy at 0 K (Hartree): -325.804486
Internal energy at 298.15 K (Hartree): -325.797758
Enthalpy at 298.15 K (Hartree): -325.796814
Free energy at 298.15 K (Hartree): -325.835036
Heat capacity at 298.15 K (cal/mol K): 24.813
Atomization energy at 0 K (kcal/mol): -1518.401725061
Atomization energy at 298.15 K (kcal/mol): -1528.399825958
Atomization enthalpy at 298.15 K (kcal/mol): -1537.291000979
Atomization free energy at 298.15 K (kcal/mol): -1412.948837611