Molecule SMILES: O=CCCC1OC1C#N
Rotational constants A, B, C (GHz): 3.63814, 0.72829, 0.6443
Dipole moment mu (Debye): 3.1239
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1642.1807
Zero-point vibrational energy (Hartree): 0.121832
Internal energy at 0 K (Hartree): -437.879463
Internal energy at 298.15 K (Hartree): -437.870241
Enthalpy at 298.15 K (Hartree): -437.869296
Free energy at 298.15 K (Hartree): -437.915398
Heat capacity at 298.15 K (cal/mol K): 31.301
Atomization energy at 0 K (kcal/mol): -1621.4211326091
Atomization energy at 298.15 K (kcal/mol): -1629.8548535691
Atomization enthalpy at 298.15 K (kcal/mol): -1638.744146063
Atomization free energy at 298.15 K (kcal/mol): -1514.2080824141