Molecule SMILES: CC1C2CC1C2(C)C#N
Rotational constants A, B, C (GHz): 3.4675, 1.25099, 1.04371
Dipole moment mu (Debye): 4.2805
Isotropic polarizability alpha (Bohr^3): 84.38
HOMO energy (Hartree): -0.2961
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1199.2796
Zero-point vibrational energy (Hartree): 0.170948
Internal energy at 0 K (Hartree): -365.979496
Internal energy at 298.15 K (Hartree): -365.970761
Enthalpy at 298.15 K (Hartree): -365.969817
Free energy at 298.15 K (Hartree): -366.012429
Heat capacity at 298.15 K (cal/mol K): 33.757
Atomization energy at 0 K (kcal/mol): -1956.859206104
Atomization energy at 298.15 K (kcal/mol): -1969.1539899411
Atomization enthalpy at 298.15 K (kcal/mol): -1980.415893964
Atomization free energy at 298.15 K (kcal/mol): -1821.5324976911