Molecule SMILES: CC1C2C3C2N2C3C12
Rotational constants A, B, C (GHz): 4.16923, 2.34784, 2.03165
Dipole moment mu (Debye): 1.8429
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 733.1402
Zero-point vibrational energy (Hartree): 0.144454
Internal energy at 0 K (Hartree): -326.670078
Internal energy at 298.15 K (Hartree): -326.664116
Enthalpy at 298.15 K (Hartree): -326.663172
Free energy at 298.15 K (Hartree): -326.699761
Heat capacity at 298.15 K (cal/mol K): 24.8
Atomization energy at 0 K (kcal/mol): -1666.887297204
Atomization energy at 298.15 K (kcal/mol): -1678.255877757
Atomization enthalpy at 298.15 K (kcal/mol): -1687.739421274
Atomization free energy at 298.15 K (kcal/mol): -1552.0192647181