Molecule SMILES: CCCCC1(CO1)C#N
Rotational constants A, B, C (GHz): 2.78351, 0.83212, 0.70899
Dipole moment mu (Debye): 3.7813
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2971
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1658.1321
Zero-point vibrational energy (Hartree): 0.169031
Internal energy at 0 K (Hartree): -403.147226
Internal energy at 298.15 K (Hartree): -403.13722
Enthalpy at 298.15 K (Hartree): -403.136275
Free energy at 298.15 K (Hartree): -403.183183
Heat capacity at 298.15 K (cal/mol K): 35.486
Atomization energy at 0 K (kcal/mol): -1925.4354379111
Atomization energy at 298.15 K (kcal/mol): -1936.9320303001
Atomization enthalpy at 298.15 K (kcal/mol): -1948.193306814
Atomization free energy at 298.15 K (kcal/mol): -1791.7502930421