Molecule SMILES: CCC12CC1C1C(C)N21
Rotational constants A, B, C (GHz): 2.69868, 1.29884, 1.19148
Dipole moment mu (Debye): 1.2869
Isotropic polarizability alpha (Bohr^3): 86.02
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1207.6038
Zero-point vibrational energy (Hartree): 0.193695
Internal energy at 0 K (Hartree): -367.125037
Internal energy at 298.15 K (Hartree): -367.116
Enthalpy at 298.15 K (Hartree): -367.115056
Free energy at 298.15 K (Hartree): -367.15867
Heat capacity at 298.15 K (cal/mol K): 35.186
Atomization energy at 0 K (kcal/mol): -2047.8448735591
Atomization energy at 298.15 K (kcal/mol): -2061.7272551661
Atomization enthalpy at 298.15 K (kcal/mol): -2074.175151199
Atomization free energy at 298.15 K (kcal/mol): -1899.586459674