Molecule SMILES: CC1CC2(CC12C)C#N
Rotational constants A, B, C (GHz): 2.88127, 1.25723, 1.05808
Dipole moment mu (Debye): 4.546
Isotropic polarizability alpha (Bohr^3): 85.29
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1216.15
Zero-point vibrational energy (Hartree): 0.170492
Internal energy at 0 K (Hartree): -366.018068
Internal energy at 298.15 K (Hartree): -366.008917
Enthalpy at 298.15 K (Hartree): -366.007973
Free energy at 298.15 K (Hartree): -366.051573
Heat capacity at 298.15 K (cal/mol K): 34.63
Atomization energy at 0 K (kcal/mol): -1981.0634832521
Atomization energy at 298.15 K (kcal/mol): -1993.0972233451
Atomization enthalpy at 298.15 K (kcal/mol): -2004.359127368
Atomization free energy at 298.15 K (kcal/mol): -1846.0957099871