Molecule SMILES: COC1C2C3NC3C12C
Rotational constants A, B, C (GHz): 2.45742, 1.60498, 1.20813
Dipole moment mu (Debye): 2.2423
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.1963
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1117.7579
Zero-point vibrational energy (Hartree): 0.169179
Internal energy at 0 K (Hartree): -403.038532
Internal energy at 298.15 K (Hartree): -403.029592
Enthalpy at 298.15 K (Hartree): -403.028648
Free energy at 298.15 K (Hartree): -403.07216
Heat capacity at 298.15 K (cal/mol K): 33.834
Atomization energy at 0 K (kcal/mol): -1857.228974665
Atomization energy at 298.15 K (kcal/mol): -1869.3944916481
Atomization enthalpy at 298.15 K (kcal/mol): -1880.656395671
Atomization free energy at 298.15 K (kcal/mol): -1722.082361335