Molecule SMILES: CC1CC2CC12CC#N
Rotational constants A, B, C (GHz): 2.70579, 1.25688, 1.02096
Dipole moment mu (Debye): 3.9551
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1229.6753
Zero-point vibrational energy (Hartree): 0.171001
Internal energy at 0 K (Hartree): -366.007443
Internal energy at 298.15 K (Hartree): -365.998553
Enthalpy at 298.15 K (Hartree): -365.997609
Free energy at 298.15 K (Hartree): -366.041339
Heat capacity at 298.15 K (cal/mol K): 33.551
Atomization energy at 0 K (kcal/mol): -1974.3962001271
Atomization energy at 298.15 K (kcal/mol): -1986.5937200691
Atomization enthalpy at 298.15 K (kcal/mol): -1997.855624092
Atomization free energy at 298.15 K (kcal/mol): -1839.6737828811