Molecule SMILES: CC12C3C(CN13)C21CC1
Rotational constants A, B, C (GHz): 2.51814, 1.90702, 1.39776
Dipole moment mu (Debye): 1.5746
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0908
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1005.9379
Zero-point vibrational energy (Hartree): 0.171359
Internal energy at 0 K (Hartree): -365.932748
Internal energy at 298.15 K (Hartree): -365.925005
Enthalpy at 298.15 K (Hartree): -365.92406
Free energy at 298.15 K (Hartree): -365.964437
Heat capacity at 298.15 K (cal/mol K): 31.485
Atomization energy at 0 K (kcal/mol): -1927.524415372
Atomization energy at 298.15 K (kcal/mol): -1940.4416881371
Atomization enthalpy at 298.15 K (kcal/mol): -1951.702964651
Atomization free energy at 298.15 K (kcal/mol): -1791.417085763