Molecule SMILES: CC12CC(C1)CC2C#N
Rotational constants A, B, C (GHz): 2.56099, 1.60533, 1.23691
Dipole moment mu (Debye): 4.1098
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.3004
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.3343
Electronic spatial extent r2 (Bohr^2): 1076.5583
Zero-point vibrational energy (Hartree): 0.172964
Internal energy at 0 K (Hartree): -366.032348
Internal energy at 298.15 K (Hartree): -366.024384
Enthalpy at 298.15 K (Hartree): -366.02344
Free energy at 298.15 K (Hartree): -366.064525
Heat capacity at 298.15 K (cal/mol K): 31.764
Atomization energy at 0 K (kcal/mol): -1990.0243117721
Atomization energy at 298.15 K (kcal/mol): -2002.8029050481
Atomization enthalpy at 298.15 K (kcal/mol): -2014.064809071
Atomization free energy at 298.15 K (kcal/mol): -1854.2232065551