Molecule SMILES: CN1C2CC3(C)C2C13C
Rotational constants A, B, C (GHz): 2.32048, 1.77497, 1.36523
Dipole moment mu (Debye): 0.8357
Isotropic polarizability alpha (Bohr^3): 86.48
HOMO energy (Hartree): -0.1985
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1082.0781
Zero-point vibrational energy (Hartree): 0.193177
Internal energy at 0 K (Hartree): -367.155383
Internal energy at 298.15 K (Hartree): -367.146353
Enthalpy at 298.15 K (Hartree): -367.145409
Free energy at 298.15 K (Hartree): -367.188257
Heat capacity at 298.15 K (cal/mol K): 35.443
Atomization energy at 0 K (kcal/mol): -2066.887261673
Atomization energy at 298.15 K (kcal/mol): -2080.774035843
Atomization enthalpy at 298.15 K (kcal/mol): -2093.221931876
Atomization free energy at 298.15 K (kcal/mol): -1918.152568457