Molecule SMILES: CC1C2C(CC12C)C#N
Rotational constants A, B, C (GHz): 2.65518, 1.22257, 0.99657
Dipole moment mu (Debye): 4.4022
Isotropic polarizability alpha (Bohr^3): 84.26
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1265.5929
Zero-point vibrational energy (Hartree): 0.170657
Internal energy at 0 K (Hartree): -366.009985
Internal energy at 298.15 K (Hartree): -366.000939
Enthalpy at 298.15 K (Hartree): -365.999994
Free energy at 298.15 K (Hartree): -366.043496
Heat capacity at 298.15 K (cal/mol K): 34.255
Atomization energy at 0 K (kcal/mol): -1975.991328005
Atomization energy at 298.15 K (kcal/mol): -1988.0909565431
Atomization enthalpy at 298.15 K (kcal/mol): -1999.352233057
Atomization free energy at 298.15 K (kcal/mol): -1841.0273197941