Molecule SMILES: CC12CCC1(C)C2C#N
Rotational constants A, B, C (GHz): 2.42646, 1.42781, 1.20821
Dipole moment mu (Debye): 4.2436
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1142.3713
Zero-point vibrational energy (Hartree): 0.170215
Internal energy at 0 K (Hartree): -366.017609
Internal energy at 298.15 K (Hartree): -366.008415
Enthalpy at 298.15 K (Hartree): -366.007471
Free energy at 298.15 K (Hartree): -366.050993
Heat capacity at 298.15 K (cal/mol K): 34.743
Atomization energy at 0 K (kcal/mol): -1980.7754566211
Atomization energy at 298.15 K (kcal/mol): -1992.7822138271
Atomization enthalpy at 298.15 K (kcal/mol): -2004.04411785
Atomization free energy at 298.15 K (kcal/mol): -1845.7317547671