Molecule SMILES: CC1CN2C3C4CC13C24
Rotational constants A, B, C (GHz): 3.07048, 1.84848, 1.42095
Dipole moment mu (Debye): 1.6209
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 973.5934
Zero-point vibrational energy (Hartree): 0.173056
Internal energy at 0 K (Hartree): -365.908699
Internal energy at 298.15 K (Hartree): -365.901773
Enthalpy at 298.15 K (Hartree): -365.900829
Free energy at 298.15 K (Hartree): -365.939592
Heat capacity at 298.15 K (cal/mol K): 29.156
Atomization energy at 0 K (kcal/mol): -1912.433451431
Atomization energy at 298.15 K (kcal/mol): -1925.863399049
Atomization enthalpy at 298.15 K (kcal/mol): -1937.125303072
Atomization free energy at 298.15 K (kcal/mol): -1775.826624658