Molecule SMILES: CC1C2CC(C)(C#N)N12
Rotational constants A, B, C (GHz): 2.24452, 1.80158, 1.23628
Dipole moment mu (Debye): 3.7782
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1069.7648
Zero-point vibrational energy (Hartree): 0.158757
Internal energy at 0 K (Hartree): -382.043207
Internal energy at 298.15 K (Hartree): -382.034458
Enthalpy at 298.15 K (Hartree): -382.033514
Free energy at 298.15 K (Hartree): -382.076037
Heat capacity at 298.15 K (cal/mol K): 33.538
Atomization energy at 0 K (kcal/mol): -1848.2342606591
Atomization energy at 298.15 K (kcal/mol): -1859.6310791171
Atomization enthalpy at 298.15 K (kcal/mol): -1870.299987135
Atomization free energy at 298.15 K (kcal/mol): -1719.2202927861