Molecule SMILES: COC1C2C3CN3C12
Rotational constants A, B, C (GHz): 4.21228, 1.75455, 1.56495
Dipole moment mu (Debye): 1.5006
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 871.0993
Zero-point vibrational energy (Hartree): 0.142033
Internal energy at 0 K (Hartree): -363.747524
Internal energy at 298.15 K (Hartree): -363.74035
Enthalpy at 298.15 K (Hartree): -363.739406
Free energy at 298.15 K (Hartree): -363.779005
Heat capacity at 298.15 K (cal/mol K): 27.381
Atomization energy at 0 K (kcal/mol): -1578.8095064551
Atomization energy at 298.15 K (kcal/mol): -1589.416918591
Atomization enthalpy at 298.15 K (kcal/mol): -1598.900462108
Atomization free energy at 298.15 K (kcal/mol): -1464.813711479