Molecule SMILES: CCC(C#N)C1CO1
Rotational constants A, B, C (GHz): 3.09147, 1.56693, 1.16786
Dipole moment mu (Debye): 4.0173
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.2814
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1051.495
Zero-point vibrational energy (Hartree): 0.141188
Internal energy at 0 K (Hartree): -363.857344
Internal energy at 298.15 K (Hartree): -363.848789
Enthalpy at 298.15 K (Hartree): -363.847845
Free energy at 298.15 K (Hartree): -363.890849
Heat capacity at 298.15 K (cal/mol K): 30.124
Atomization energy at 0 K (kcal/mol): -1647.722544835
Atomization energy at 298.15 K (kcal/mol): -1657.4633670421
Atomization enthalpy at 298.15 K (kcal/mol): -1666.946910559
Atomization free energy at 298.15 K (kcal/mol): -1534.9968280751