Molecule SMILES: COC12CC3C1N3C2C
Rotational constants A, B, C (GHz): 2.54637, 1.64872, 1.31563
Dipole moment mu (Debye): 1.9874
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1059.0382
Zero-point vibrational energy (Hartree): 0.170283
Internal energy at 0 K (Hartree): -403.071804
Internal energy at 298.15 K (Hartree): -403.063297
Enthalpy at 298.15 K (Hartree): -403.062352
Free energy at 298.15 K (Hartree): -403.104844
Heat capacity at 298.15 K (cal/mol K): 32.633
Atomization energy at 0 K (kcal/mol): -1878.1074541131
Atomization energy at 298.15 K (kcal/mol): -1890.544682493
Atomization enthalpy at 298.15 K (kcal/mol): -1901.805959007
Atomization free energy at 298.15 K (kcal/mol): -1742.5918654911