Molecule SMILES: COC1CCC(=C1)C#N
Rotational constants A, B, C (GHz): 3.66164, 0.92793, 0.76949
Dipole moment mu (Debye): 4.1989
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1454.1251
Zero-point vibrational energy (Hartree): 0.147914
Internal energy at 0 K (Hartree): -401.970004
Internal energy at 298.15 K (Hartree): -401.961145
Enthalpy at 298.15 K (Hartree): -401.960201
Free energy at 298.15 K (Hartree): -402.004224
Heat capacity at 298.15 K (cal/mol K): 31.828
Atomization energy at 0 K (kcal/mol): -1814.5696578271
Atomization energy at 298.15 K (kcal/mol): -1825.0088975511
Atomization enthalpy at 298.15 K (kcal/mol): -1835.084809564
Atomization free energy at 298.15 K (kcal/mol): -1693.1654915971