Molecule SMILES: COc1cncoc1=O
Rotational constants A, B, C (GHz): 2.78416, 1.57826, 1.01378
Dipole moment mu (Debye): 3.3479
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 1093.1325
Zero-point vibrational energy (Hartree): 0.101453
Internal energy at 0 K (Hartree): -473.864532
Internal energy at 298.15 K (Hartree): -473.856968
Enthalpy at 298.15 K (Hartree): -473.856023
Free energy at 298.15 K (Hartree): -473.896891
Heat capacity at 298.15 K (cal/mol K): 27.564
Atomization energy at 0 K (kcal/mol): -1475.718562881
Atomization energy at 298.15 K (kcal/mol): -1483.414960766
Atomization enthalpy at 298.15 K (kcal/mol): -1491.11826125
Atomization free energy at 298.15 K (kcal/mol): -1379.376478602