Molecule SMILES: CCCCOC(=O)C#N
Rotational constants A, B, C (GHz): 5.27836, 0.56995, 0.52105
Dipole moment mu (Debye): 4.6837
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.3139
LUMO energy (Hartree): -0.0669
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 2060.6758
Zero-point vibrational energy (Hartree): 0.145623
Internal energy at 0 K (Hartree): -439.126227
Internal energy at 298.15 K (Hartree): -439.116075
Enthalpy at 298.15 K (Hartree): -439.115131
Free energy at 298.15 K (Hartree): -439.163024
Heat capacity at 298.15 K (cal/mol K): 34.251
Atomization energy at 0 K (kcal/mol): -1775.925143571
Atomization energy at 298.15 K (kcal/mol): -1785.5523866491
Atomization enthalpy at 298.15 K (kcal/mol): -1795.6282986621
Atomization free energy at 298.15 K (kcal/mol): -1655.882044362