Molecule SMILES: CC12C3C1N1C4C1C2C34
Rotational constants A, B, C (GHz): 3.64375, 1.8019, 1.78773
Dipole moment mu (Debye): 1.6955
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 862.6121
Zero-point vibrational energy (Hartree): 0.149971
Internal energy at 0 K (Hartree): -364.743549
Internal energy at 298.15 K (Hartree): -364.73734
Enthalpy at 298.15 K (Hartree): -364.736396
Free energy at 298.15 K (Hartree): -364.773724
Heat capacity at 298.15 K (cal/mol K): 26.64
Atomization energy at 0 K (kcal/mol): -1809.142959995
Atomization energy at 298.15 K (kcal/mol): -1821.2457260781
Atomization enthalpy at 298.15 K (kcal/mol): -1831.321638091
Atomization free energy at 298.15 K (kcal/mol): -1685.4565435321