Molecule SMILES: CCCC1(CC#N)CO1
Rotational constants A, B, C (GHz): 1.85845, 1.19582, 0.83143
Dipole moment mu (Debye): 2.3082
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2825
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1447.4074
Zero-point vibrational energy (Hartree): 0.169194
Internal energy at 0 K (Hartree): -403.151977
Internal energy at 298.15 K (Hartree): -403.142052
Enthalpy at 298.15 K (Hartree): -403.141108
Free energy at 298.15 K (Hartree): -403.188083
Heat capacity at 298.15 K (cal/mol K): 35.422
Atomization energy at 0 K (kcal/mol): -1928.4167331701
Atomization energy at 298.15 K (kcal/mol): -1939.9641537881
Atomization enthalpy at 298.15 K (kcal/mol): -1951.226057811
Atomization free energy at 298.15 K (kcal/mol): -1794.8250871421