Molecule SMILES: CCCC1(CCO1)C#N
Rotational constants A, B, C (GHz): 2.29806, 1.16923, 0.91442
Dipole moment mu (Debye): 4.0828
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1374.8788
Zero-point vibrational energy (Hartree): 0.169827
Internal energy at 0 K (Hartree): -403.150856
Internal energy at 298.15 K (Hartree): -403.141135
Enthalpy at 298.15 K (Hartree): -403.140191
Free energy at 298.15 K (Hartree): -403.186217
Heat capacity at 298.15 K (cal/mol K): 34.675
Atomization energy at 0 K (kcal/mol): -1927.713295581
Atomization energy at 298.15 K (kcal/mol): -1939.3887280351
Atomization enthalpy at 298.15 K (kcal/mol): -1950.650632058
Atomization free energy at 298.15 K (kcal/mol): -1793.6541553481