Molecule SMILES: CC12CC3C1CN23
Rotational constants A, B, C (GHz): 4.26091, 3.47244, 2.53479
Dipole moment mu (Debye): 1.6698
Isotropic polarizability alpha (Bohr^3): 64.89
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.1011
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 605.8342
Zero-point vibrational energy (Hartree): 0.137479
Internal energy at 0 K (Hartree): -288.547509
Internal energy at 298.15 K (Hartree): -288.541648
Enthalpy at 298.15 K (Hartree): -288.540704
Free energy at 298.15 K (Hartree): -288.576664
Heat capacity at 298.15 K (cal/mol K): 23.471
Atomization energy at 0 K (kcal/mol): -1493.822197531
Atomization energy at 298.15 K (kcal/mol): -1504.3649762401
Atomization enthalpy at 298.15 K (kcal/mol): -1513.256151261
Atomization free energy at 298.15 K (kcal/mol): -1387.749958698