Molecule SMILES: CC12CC(C)(C1)C2C#N
Rotational constants A, B, C (GHz): 1.94181, 1.81581, 1.1266
Dipole moment mu (Debye): 4.1015
Isotropic polarizability alpha (Bohr^3): 84.64
HOMO energy (Hartree): -0.2943
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1155.1316
Zero-point vibrational energy (Hartree): 0.170484
Internal energy at 0 K (Hartree): -365.999392
Internal energy at 298.15 K (Hartree): -365.990533
Enthalpy at 298.15 K (Hartree): -365.989589
Free energy at 298.15 K (Hartree): -366.032434
Heat capacity at 298.15 K (cal/mol K): 34.17
Atomization energy at 0 K (kcal/mol): -1969.3441251681
Atomization energy at 298.15 K (kcal/mol): -1981.5610978891
Atomization enthalpy at 298.15 K (kcal/mol): -1992.823001912
Atomization free energy at 298.15 K (kcal/mol): -1834.0858152361