Molecule SMILES: CC1NC1C1(CC1)C#N
Rotational constants A, B, C (GHz): 2.28951, 1.40368, 1.13762
Dipole moment mu (Debye): 5.2092
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1175.8657
Zero-point vibrational energy (Hartree): 0.159171
Internal energy at 0 K (Hartree): -382.046882
Internal energy at 298.15 K (Hartree): -382.037826
Enthalpy at 298.15 K (Hartree): -382.036882
Free energy at 298.15 K (Hartree): -382.080998
Heat capacity at 298.15 K (cal/mol K): 33.713
Atomization energy at 0 K (kcal/mol): -1850.540356234
Atomization energy at 298.15 K (kcal/mol): -1861.7445294291
Atomization enthalpy at 298.15 K (kcal/mol): -1872.413437447
Atomization free energy at 298.15 K (kcal/mol): -1722.3333649351