Molecule SMILES: COC12COC3C1NC23
Rotational constants A, B, C (GHz): 3.05488, 1.73785, 1.2889
Dipole moment mu (Debye): 1.0925
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 988.0021
Zero-point vibrational energy (Hartree): 0.148687
Internal energy at 0 K (Hartree): -438.997421
Internal energy at 298.15 K (Hartree): -438.990004
Enthalpy at 298.15 K (Hartree): -438.98906
Free energy at 298.15 K (Hartree): -439.029328
Heat capacity at 298.15 K (cal/mol K): 29.108
Atomization energy at 0 K (kcal/mol): -1695.098219317
Atomization energy at 298.15 K (kcal/mol): -1706.44169951
Atomization enthalpy at 298.15 K (kcal/mol): -1716.517611523
Atomization free energy at 298.15 K (kcal/mol): -1571.986601098