Molecule SMILES: CC1C2(C)CCC12C#N
Rotational constants A, B, C (GHz): 2.07126, 1.4242, 1.29126
Dipole moment mu (Debye): 4.5276
Isotropic polarizability alpha (Bohr^3): 85.43
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1155.626
Zero-point vibrational energy (Hartree): 0.170704
Internal energy at 0 K (Hartree): -366.017299
Internal energy at 298.15 K (Hartree): -366.00813
Enthalpy at 298.15 K (Hartree): -366.007186
Free energy at 298.15 K (Hartree): -366.050763
Heat capacity at 298.15 K (cal/mol K): 34.609
Atomization energy at 0 K (kcal/mol): -1980.580928831
Atomization energy at 298.15 K (kcal/mol): -1992.6033737621
Atomization enthalpy at 298.15 K (kcal/mol): -2003.865277785
Atomization free energy at 298.15 K (kcal/mol): -1845.5874276971