Molecule SMILES: COc1cocnc1=O
Rotational constants A, B, C (GHz): 2.74422, 1.58863, 1.01267
Dipole moment mu (Debye): 5.6386
Isotropic polarizability alpha (Bohr^3): 66.99
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1093.0237
Zero-point vibrational energy (Hartree): 0.101455
Internal energy at 0 K (Hartree): -473.848949
Internal energy at 298.15 K (Hartree): -473.841361
Enthalpy at 298.15 K (Hartree): -473.840416
Free energy at 298.15 K (Hartree): -473.881411
Heat capacity at 298.15 K (cal/mol K): 27.619
Atomization energy at 0 K (kcal/mol): -1465.9400901341
Atomization energy at 298.15 K (kcal/mol): -1473.621427803
Atomization enthalpy at 298.15 K (kcal/mol): -1481.3247282871
Atomization free energy at 298.15 K (kcal/mol): -1369.662639282