Molecule SMILES: CC1C2CC1(CC#N)N2
Rotational constants A, B, C (GHz): 3.28039, 1.11601, 0.99464
Dipole moment mu (Debye): 5.3381
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1247.7507
Zero-point vibrational energy (Hartree): 0.159858
Internal energy at 0 K (Hartree): -382.019307
Internal energy at 298.15 K (Hartree): -382.010778
Enthalpy at 298.15 K (Hartree): -382.009834
Free energy at 298.15 K (Hartree): -382.052907
Heat capacity at 298.15 K (cal/mol K): 32.156
Atomization energy at 0 K (kcal/mol): -1833.2367955591
Atomization energy at 298.15 K (kcal/mol): -1844.7716659971
Atomization enthalpy at 298.15 K (kcal/mol): -1855.440574015
Atomization free energy at 298.15 K (kcal/mol): -1704.7060096161