Molecule SMILES: CC1CC2C3C4C3N2C14
Rotational constants A, B, C (GHz): 3.29338, 1.74881, 1.53737
Dipole moment mu (Debye): 1.6203
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 947.5231
Zero-point vibrational energy (Hartree): 0.174045
Internal energy at 0 K (Hartree): -365.956697
Internal energy at 298.15 K (Hartree): -365.94986
Enthalpy at 298.15 K (Hartree): -365.948916
Free energy at 298.15 K (Hartree): -365.987712
Heat capacity at 298.15 K (cal/mol K): 28.669
Atomization energy at 0 K (kcal/mol): -1942.5526284131
Atomization energy at 298.15 K (kcal/mol): -1956.0384243321
Atomization enthalpy at 298.15 K (kcal/mol): -1967.300328355
Atomization free energy at 298.15 K (kcal/mol): -1806.0223577381