Molecule SMILES: CC12CC(CC#N)(C1)C2
Rotational constants A, B, C (GHz): 4.13424, 0.97294, 0.91195
Dipole moment mu (Debye): 4.0332
Isotropic polarizability alpha (Bohr^3): 84.22
HOMO energy (Hartree): -0.3016
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.3379
Electronic spatial extent r2 (Bohr^2): 1342.2165
Zero-point vibrational energy (Hartree): 0.171119
Internal energy at 0 K (Hartree): -365.993566
Internal energy at 298.15 K (Hartree): -365.984925
Enthalpy at 298.15 K (Hartree): -365.983981
Free energy at 298.15 K (Hartree): -366.027023
Heat capacity at 298.15 K (cal/mol K): 33.153
Atomization energy at 0 K (kcal/mol): -1965.688257734
Atomization energy at 298.15 K (kcal/mol): -1978.0420274171
Atomization enthalpy at 298.15 K (kcal/mol): -1989.30393144
Atomization free energy at 298.15 K (kcal/mol): -1830.6903640371