Molecule SMILES: CN1CC11CC2CC12C
Rotational constants A, B, C (GHz): 2.71713, 1.40396, 1.19229
Dipole moment mu (Debye): 1.0798
Isotropic polarizability alpha (Bohr^3): 87.04
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0932
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1174.1393
Zero-point vibrational energy (Hartree): 0.193406
Internal energy at 0 K (Hartree): -367.157671
Internal energy at 298.15 K (Hartree): -367.148656
Enthalpy at 298.15 K (Hartree): -367.147712
Free energy at 298.15 K (Hartree): -367.190801
Heat capacity at 298.15 K (cal/mol K): 35.295
Atomization energy at 0 K (kcal/mol): -2068.323002265
Atomization energy at 298.15 K (kcal/mol): -2082.2191890701
Atomization enthalpy at 298.15 K (kcal/mol): -2094.667085103
Atomization free energy at 298.15 K (kcal/mol): -1919.748951353