Molecule SMILES: CC12CC(C1)C=C2C#N
Rotational constants A, B, C (GHz): 2.86872, 1.51208, 1.17453
Dipole moment mu (Debye): 4.5311
Isotropic polarizability alpha (Bohr^3): 84.01
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1076.6991
Zero-point vibrational energy (Hartree): 0.148931
Internal energy at 0 K (Hartree): -364.809715
Internal energy at 298.15 K (Hartree): -364.80197
Enthalpy at 298.15 K (Hartree): -364.801025
Free energy at 298.15 K (Hartree): -364.841754
Heat capacity at 298.15 K (cal/mol K): 30.554
Atomization energy at 0 K (kcal/mol): -1850.662720489
Atomization energy at 298.15 K (kcal/mol): -1861.8016327481
Atomization enthalpy at 298.15 K (kcal/mol): -1871.876917252
Atomization free energy at 298.15 K (kcal/mol): -1728.1459808021