Molecule SMILES: CC1C2CN2CC11CN1
Rotational constants A, B, C (GHz): 2.4841, 1.72011, 1.26777
Dipole moment mu (Debye): 2.4833
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 1067.992
Zero-point vibrational energy (Hartree): 0.184777
Internal energy at 0 K (Hartree): -383.226394
Internal energy at 298.15 K (Hartree): -383.218419
Enthalpy at 298.15 K (Hartree): -383.217474
Free energy at 298.15 K (Hartree): -383.258483
Heat capacity at 298.15 K (cal/mol K): 32.289
Atomization energy at 0 K (kcal/mol): -1962.8431319281
Atomization energy at 298.15 K (kcal/mol): -1976.50274784
Atomization enthalpy at 298.15 K (kcal/mol): -1988.357020359
Atomization free energy at 298.15 K (kcal/mol): -1819.993218114