Molecule SMILES: OC1(C=CC2CC12)C#N
Rotational constants A, B, C (GHz): 2.93791, 1.42516, 1.33561
Dipole moment mu (Debye): 3.5797
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1012.1024
Zero-point vibrational energy (Hartree): 0.124669
Internal energy at 0 K (Hartree): -400.7473
Internal energy at 298.15 K (Hartree): -400.739536
Enthalpy at 298.15 K (Hartree): -400.738592
Free energy at 298.15 K (Hartree): -400.779354
Heat capacity at 298.15 K (cal/mol K): 30.168
Atomization energy at 0 K (kcal/mol): -1675.1635134051
Atomization energy at 298.15 K (kcal/mol): -1684.5127699961
Atomization enthalpy at 298.15 K (kcal/mol): -1693.402689999
Atomization free energy at 298.15 K (kcal/mol): -1565.7711244531