Molecule SMILES: CC12C3C4CC(C)(C14)N23
Rotational constants A, B, C (GHz): 2.85313, 1.83071, 1.42073
Dipole moment mu (Debye): 1.5753
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 999.5032
Zero-point vibrational energy (Hartree): 0.17114
Internal energy at 0 K (Hartree): -365.944341
Internal energy at 298.15 K (Hartree): -365.936648
Enthalpy at 298.15 K (Hartree): -365.935704
Free energy at 298.15 K (Hartree): -365.975858
Heat capacity at 298.15 K (cal/mol K): 31.425
Atomization energy at 0 K (kcal/mol): -1934.7991272091
Atomization energy at 298.15 K (kcal/mol): -1947.7477754241
Atomization enthalpy at 298.15 K (kcal/mol): -1959.009679447
Atomization free energy at 298.15 K (kcal/mol): -1798.5838660521