Molecule SMILES: COC12CN3C1C2C3C
Rotational constants A, B, C (GHz): 3.91902, 1.17582, 1.09154
Dipole moment mu (Debye): 1.9996
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1201.632
Zero-point vibrational energy (Hartree): 0.170325
Internal energy at 0 K (Hartree): -403.058989
Internal energy at 298.15 K (Hartree): -403.050523
Enthalpy at 298.15 K (Hartree): -403.049579
Free energy at 298.15 K (Hartree): -403.091945
Heat capacity at 298.15 K (cal/mol K): 32.549
Atomization energy at 0 K (kcal/mol): -1870.065926278
Atomization energy at 298.15 K (kcal/mol): -1882.5288825271
Atomization enthalpy at 298.15 K (kcal/mol): -1893.79078655
Atomization free energy at 298.15 K (kcal/mol): -1734.4976269001