Molecule SMILES: CCCC1=NCCCO1
Rotational constants A, B, C (GHz): 4.20001, 0.84462, 0.73095
Dipole moment mu (Debye): 1.7641
Isotropic polarizability alpha (Bohr^3): 84.61
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1630.279
Zero-point vibrational energy (Hartree): 0.195051
Internal energy at 0 K (Hartree): -404.381492
Internal energy at 298.15 K (Hartree): -404.372018
Enthalpy at 298.15 K (Hartree): -404.371074
Free energy at 298.15 K (Hartree): -404.416821
Heat capacity at 298.15 K (cal/mol K): 34.627
Atomization energy at 0 K (kcal/mol): -2072.096841391
Atomization energy at 298.15 K (kcal/mol): -2085.7043740561
Atomization enthalpy at 298.15 K (kcal/mol): -2098.152270089
Atomization free energy at 298.15 K (kcal/mol): -1924.6466590981