Molecule SMILES: COC1(C)C2C3CN3C12
Rotational constants A, B, C (GHz): 2.75738, 1.60841, 1.23936
Dipole moment mu (Debye): 1.4392
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1077.1762
Zero-point vibrational energy (Hartree): 0.169415
Internal energy at 0 K (Hartree): -403.039275
Internal energy at 298.15 K (Hartree): -403.030555
Enthalpy at 298.15 K (Hartree): -403.029611
Free energy at 298.15 K (Hartree): -403.072419
Heat capacity at 298.15 K (cal/mol K): 33.577
Atomization energy at 0 K (kcal/mol): -1857.695213852
Atomization energy at 298.15 K (kcal/mol): -1869.998782815
Atomization enthalpy at 298.15 K (kcal/mol): -1881.260686838
Atomization free energy at 298.15 K (kcal/mol): -1722.2448861661