Molecule SMILES: COC1C2CC1C2C#N
Rotational constants A, B, C (GHz): 2.86949, 1.22866, 0.98386
Dipole moment mu (Debye): 3.5694
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1224.4258
Zero-point vibrational energy (Hartree): 0.148065
Internal energy at 0 K (Hartree): -401.900448
Internal energy at 298.15 K (Hartree): -401.89222
Enthalpy at 298.15 K (Hartree): -401.891275
Free energy at 298.15 K (Hartree): -401.933656
Heat capacity at 298.15 K (cal/mol K): 30.67
Atomization energy at 0 K (kcal/mol): -1770.922641823
Atomization energy at 298.15 K (kcal/mol): -1781.757839726
Atomization enthalpy at 298.15 K (kcal/mol): -1791.83312423
Atomization free energy at 298.15 K (kcal/mol): -1648.883436485