Molecule SMILES: CC1C(C#N)C2CC12C
Rotational constants A, B, C (GHz): 2.9593, 1.29871, 1.0903
Dipole moment mu (Debye): 4.3817
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1182.4969
Zero-point vibrational energy (Hartree): 0.170464
Internal energy at 0 K (Hartree): -366.01234
Internal energy at 298.15 K (Hartree): -366.003237
Enthalpy at 298.15 K (Hartree): -366.002292
Free energy at 298.15 K (Hartree): -366.04584
Heat capacity at 298.15 K (cal/mol K): 34.384
Atomization energy at 0 K (kcal/mol): -1977.4691117
Atomization energy at 298.15 K (kcal/mol): -1989.5329722251
Atomization enthalpy at 298.15 K (kcal/mol): -2000.794248739
Atomization free energy at 298.15 K (kcal/mol): -1842.4982008901