Molecule SMILES: CCC1CC(CC#N)O1
Rotational constants A, B, C (GHz): 3.19154, 0.86343, 0.74692
Dipole moment mu (Debye): 5.3476
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1562.0469
Zero-point vibrational energy (Hartree): 0.170159
Internal energy at 0 K (Hartree): -403.157218
Internal energy at 298.15 K (Hartree): -403.147672
Enthalpy at 298.15 K (Hartree): -403.146727
Free energy at 298.15 K (Hartree): -403.192825
Heat capacity at 298.15 K (cal/mol K): 34.195
Atomization energy at 0 K (kcal/mol): -1931.7055078391
Atomization energy at 298.15 K (kcal/mol): -1943.4907543681
Atomization enthalpy at 298.15 K (kcal/mol): -1954.752030882
Atomization free energy at 298.15 K (kcal/mol): -1797.8007348201