Molecule SMILES: CCN1C2C3CC2C13C
Rotational constants A, B, C (GHz): 3.05186, 1.33972, 1.10142
Dipole moment mu (Debye): 1.0145
Isotropic polarizability alpha (Bohr^3): 87.26
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): 0.0928
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1214.1645
Zero-point vibrational energy (Hartree): 0.193488
Internal energy at 0 K (Hartree): -367.125003
Internal energy at 298.15 K (Hartree): -367.116299
Enthalpy at 298.15 K (Hartree): -367.115355
Free energy at 298.15 K (Hartree): -367.158066
Heat capacity at 298.15 K (cal/mol K): 34.197
Atomization energy at 0 K (kcal/mol): -2047.823538253
Atomization energy at 298.15 K (kcal/mol): -2061.9148803571
Atomization enthalpy at 298.15 K (kcal/mol): -2074.36277639
Atomization free energy at 298.15 K (kcal/mol): -1899.207444238