Molecule SMILES: CC12C3CC1C1C(C3)N21
Rotational constants A, B, C (GHz): 2.49132, 2.06963, 1.83061
Dipole moment mu (Debye): 1.5292
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 903.4372
Zero-point vibrational energy (Hartree): 0.173839
Internal energy at 0 K (Hartree): -365.975803
Internal energy at 298.15 K (Hartree): -365.968978
Enthalpy at 298.15 K (Hartree): -365.968034
Free energy at 298.15 K (Hartree): -366.006429
Heat capacity at 298.15 K (cal/mol K): 29.073
Atomization energy at 0 K (kcal/mol): -1954.541815367
Atomization energy at 298.15 K (kcal/mol): -1968.0351413941
Atomization enthalpy at 298.15 K (kcal/mol): -1979.297045417
Atomization free energy at 298.15 K (kcal/mol): -1817.7674436911