Molecule SMILES: CC1(CC2CC2C1)C#N
Rotational constants A, B, C (GHz): 3.23803, 1.2209, 1.17632
Dipole moment mu (Debye): 4.0756
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2836
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 1147.8664
Zero-point vibrational energy (Hartree): 0.172473
Internal energy at 0 K (Hartree): -366.033344
Internal energy at 298.15 K (Hartree): -366.024972
Enthalpy at 298.15 K (Hartree): -366.024028
Free energy at 298.15 K (Hartree): -366.065968
Heat capacity at 298.15 K (cal/mol K): 32.808
Atomization energy at 0 K (kcal/mol): -1990.6493107361
Atomization energy at 298.15 K (kcal/mol): -2003.1718803401
Atomization enthalpy at 298.15 K (kcal/mol): -2014.433784363
Atomization free energy at 298.15 K (kcal/mol): -1855.1287020421