Molecule SMILES: COC1C2C(O)C1N2C
Rotational constants A, B, C (GHz): 3.03637, 1.25627, 1.02774
Dipole moment mu (Debye): 1.7289
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1231.5403
Zero-point vibrational energy (Hartree): 0.169917
Internal energy at 0 K (Hartree): -440.187347
Internal energy at 298.15 K (Hartree): -440.178415
Enthalpy at 298.15 K (Hartree): -440.17747
Free energy at 298.15 K (Hartree): -440.220831
Heat capacity at 298.15 K (cal/mol K): 33.947
Atomization energy at 0 K (kcal/mol): -1813.9358737371
Atomization energy at 298.15 K (kcal/mol): -1826.105783283
Atomization enthalpy at 298.15 K (kcal/mol): -1837.367059797
Atomization free energy at 298.15 K (kcal/mol): -1678.442875439