Molecule SMILES: COCCC1(CC1)C#N
Rotational constants A, B, C (GHz): 2.82015, 0.85726, 0.72539
Dipole moment mu (Debye): 3.555
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1611.4056
Zero-point vibrational energy (Hartree): 0.169544
Internal energy at 0 K (Hartree): -403.142003
Internal energy at 298.15 K (Hartree): -403.132013
Enthalpy at 298.15 K (Hartree): -403.131069
Free energy at 298.15 K (Hartree): -403.177833
Heat capacity at 298.15 K (cal/mol K): 35.294
Atomization energy at 0 K (kcal/mol): -1922.1579584041
Atomization energy at 298.15 K (kcal/mol): -1933.664590937
Atomization enthalpy at 298.15 K (kcal/mol): -1944.92649496
Atomization free energy at 298.15 K (kcal/mol): -1788.3931198921