Molecule SMILES: CC1CC2C3C2N2C3C12
Rotational constants A, B, C (GHz): 3.1677, 1.71816, 1.37831
Dipole moment mu (Debye): 1.6919
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 997.713
Zero-point vibrational energy (Hartree): 0.173669
Internal energy at 0 K (Hartree): -365.948292
Internal energy at 298.15 K (Hartree): -365.941209
Enthalpy at 298.15 K (Hartree): -365.940265
Free energy at 298.15 K (Hartree): -365.979636
Heat capacity at 298.15 K (cal/mol K): 29.453
Atomization energy at 0 K (kcal/mol): -1937.278415268
Atomization energy at 298.15 K (kcal/mol): -1950.6098439731
Atomization enthalpy at 298.15 K (kcal/mol): -1961.871747996
Atomization free energy at 298.15 K (kcal/mol): -1800.9545950541