Molecule SMILES: CC(CC#N)CC1CO1
Rotational constants A, B, C (GHz): 5.33718, 0.68051, 0.63419
Dipole moment mu (Debye): 4.6846
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1722.874
Zero-point vibrational energy (Hartree): 0.16952
Internal energy at 0 K (Hartree): -403.14784
Internal energy at 298.15 K (Hartree): -403.138014
Enthalpy at 298.15 K (Hartree): -403.13707
Free energy at 298.15 K (Hartree): -403.183552
Heat capacity at 298.15 K (cal/mol K): 34.99
Atomization energy at 0 K (kcal/mol): -1925.820728437
Atomization energy at 298.15 K (kcal/mol): -1937.4302724461
Atomization enthalpy at 298.15 K (kcal/mol): -1948.692176469
Atomization free energy at 298.15 K (kcal/mol): -1791.9818438631