Molecule SMILES: CC(C#N)C1(C)CCO1
Rotational constants A, B, C (GHz): 2.49922, 1.28395, 1.12492
Dipole moment mu (Debye): 5.3424
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1198.0533
Zero-point vibrational energy (Hartree): 0.169544
Internal energy at 0 K (Hartree): -403.155159
Internal energy at 298.15 K (Hartree): -403.145506
Enthalpy at 298.15 K (Hartree): -403.144561
Free energy at 298.15 K (Hartree): -403.189766
Heat capacity at 298.15 K (cal/mol K): 35.278
Atomization energy at 0 K (kcal/mol): -1930.4134668081
Atomization energy at 298.15 K (kcal/mol): -1942.1315698741
Atomization enthalpy at 298.15 K (kcal/mol): -1953.392846388
Atomization free energy at 298.15 K (kcal/mol): -1795.8811847891