Molecule SMILES: CC1N2C3C2(C)CC13C
Rotational constants A, B, C (GHz): 2.47897, 1.58334, 1.27228
Dipole moment mu (Debye): 1.6174
Isotropic polarizability alpha (Bohr^3): 86.1
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1134.3956
Zero-point vibrational energy (Hartree): 0.1932
Internal energy at 0 K (Hartree): -367.167202
Internal energy at 298.15 K (Hartree): -367.158173
Enthalpy at 298.15 K (Hartree): -367.157229
Free energy at 298.15 K (Hartree): -367.200079
Heat capacity at 298.15 K (cal/mol K): 35.539
Atomization energy at 0 K (kcal/mol): -2074.303790544
Atomization energy at 298.15 K (kcal/mol): -2088.191192223
Atomization enthalpy at 298.15 K (kcal/mol): -2100.639088256
Atomization free energy at 298.15 K (kcal/mol): -1925.570979855