Molecule SMILES: CC1C(CC#N)C2CN12
Rotational constants A, B, C (GHz): 3.24395, 1.15831, 0.98426
Dipole moment mu (Debye): 3.1691
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1223.7888
Zero-point vibrational energy (Hartree): 0.159769
Internal energy at 0 K (Hartree): -382.040655
Internal energy at 298.15 K (Hartree): -382.032021
Enthalpy at 298.15 K (Hartree): -382.031077
Free energy at 298.15 K (Hartree): -382.074237
Heat capacity at 298.15 K (cal/mol K): 32.352
Atomization energy at 0 K (kcal/mol): -1846.632857691
Atomization energy at 298.15 K (kcal/mol): -1858.101839684
Atomization enthalpy at 298.15 K (kcal/mol): -1868.770747702
Atomization free energy at 298.15 K (kcal/mol): -1718.090776586