Molecule SMILES: C1CC12CC(C2)(C#N)N
Rotational constants A, B, C (GHz): 2.93999, 1.21522, 1.01699
Dipole moment mu (Debye): 2.8966
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1223.651
Zero-point vibrational energy (Hartree): 0.159506
Internal energy at 0 K (Hartree): -382.054287
Internal energy at 298.15 K (Hartree): -382.045455
Enthalpy at 298.15 K (Hartree): -382.04451
Free energy at 298.15 K (Hartree): -382.088071
Heat capacity at 298.15 K (cal/mol K): 33.785
Atomization energy at 0 K (kcal/mol): -1855.187060379
Atomization energy at 298.15 K (kcal/mol): -1866.5317955901
Atomization enthalpy at 298.15 K (kcal/mol): -1877.200076099
Atomization free energy at 298.15 K (kcal/mol): -1726.7717360921