Molecule SMILES: OC1C2C3C2N2C3C12
Rotational constants A, B, C (GHz): 4.23536, 2.39389, 2.06622
Dipole moment mu (Debye): 1.8281
Isotropic polarizability alpha (Bohr^3): 61.45
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 686.5635
Zero-point vibrational energy (Hartree): 0.120987
Internal energy at 0 K (Hartree): -362.592992
Internal energy at 298.15 K (Hartree): -362.58731
Enthalpy at 298.15 K (Hartree): -362.586366
Free energy at 298.15 K (Hartree): -362.622453
Heat capacity at 298.15 K (cal/mol K): 23.561
Atomization energy at 0 K (kcal/mol): -1482.181905581
Atomization energy at 298.15 K (kcal/mol): -1491.948455657
Atomization enthalpy at 298.15 K (kcal/mol): -1500.246007164
Atomization free energy at 298.15 K (kcal/mol): -1380.289504197