Molecule SMILES: CC12CC1CC(C2)C#N
Rotational constants A, B, C (GHz): 3.62832, 1.08272, 0.95154
Dipole moment mu (Debye): 4.2941
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1280.9669
Zero-point vibrational energy (Hartree): 0.172503
Internal energy at 0 K (Hartree): -366.041461
Internal energy at 298.15 K (Hartree): -366.033063
Enthalpy at 298.15 K (Hartree): -366.032119
Free energy at 298.15 K (Hartree): -366.074227
Heat capacity at 298.15 K (cal/mol K): 32.728
Atomization energy at 0 K (kcal/mol): -1995.7428012891
Atomization energy at 298.15 K (kcal/mol): -2008.2490556591
Atomization enthalpy at 298.15 K (kcal/mol): -2019.510959682
Atomization free energy at 298.15 K (kcal/mol): -1860.3112988731