Molecule SMILES: CC12C3C4C1C2(C)N34
Rotational constants A, B, C (GHz): 2.8924, 2.73454, 1.85256
Dipole moment mu (Debye): 1.9741
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 789.1869
Zero-point vibrational energy (Hartree): 0.141114
Internal energy at 0 K (Hartree): -326.615041
Internal energy at 298.15 K (Hartree): -326.607862
Enthalpy at 298.15 K (Hartree): -326.606918
Free energy at 298.15 K (Hartree): -326.645903
Heat capacity at 298.15 K (cal/mol K): 27.973
Atomization energy at 0 K (kcal/mol): -1632.3510843711
Atomization energy at 298.15 K (kcal/mol): -1642.9559864711
Atomization enthalpy at 298.15 K (kcal/mol): -1652.439529988
Atomization free energy at 298.15 K (kcal/mol): -1518.222884996