Molecule SMILES: CC1CC23CC(C2C)N13
Rotational constants A, B, C (GHz): 2.68954, 1.47507, 1.29294
Dipole moment mu (Debye): 1.2834
Isotropic polarizability alpha (Bohr^3): 88.52
HOMO energy (Hartree): -0.2008
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1128.8172
Zero-point vibrational energy (Hartree): 0.193808
Internal energy at 0 K (Hartree): -367.078012
Internal energy at 298.15 K (Hartree): -367.069521
Enthalpy at 298.15 K (Hartree): -367.068577
Free energy at 298.15 K (Hartree): -367.110465
Heat capacity at 298.15 K (cal/mol K): 34.318
Atomization energy at 0 K (kcal/mol): -2018.3362628341
Atomization energy at 298.15 K (kcal/mol): -2032.5612643551
Atomization enthalpy at 298.15 K (kcal/mol): -2045.009160388
Atomization free energy at 298.15 K (kcal/mol): -1869.337388329