Molecule SMILES: CCC1=NCCCO1
Rotational constants A, B, C (GHz): 4.31485, 1.46797, 1.15475
Dipole moment mu (Debye): 1.7878
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1077.6962
Zero-point vibrational energy (Hartree): 0.166753
Internal energy at 0 K (Hartree): -365.093094
Internal energy at 298.15 K (Hartree): -365.08499
Enthalpy at 298.15 K (Hartree): -365.084046
Free energy at 298.15 K (Hartree): -365.1261
Heat capacity at 298.15 K (cal/mol K): 29.725
Atomization energy at 0 K (kcal/mol): -1795.315171671
Atomization energy at 298.15 K (kcal/mol): -1807.116105925
Atomization enthalpy at 298.15 K (kcal/mol): -1817.785641452
Atomization free energy at 298.15 K (kcal/mol): -1668.905366148