Molecule SMILES: COCc1cocn1
Rotational constants A, B, C (GHz): 7.3215, 1.12737, 0.98909
Dipole moment mu (Debye): 1.0283
Isotropic polarizability alpha (Bohr^3): 62.94
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1138.1036
Zero-point vibrational energy (Hartree): 0.119225
Internal energy at 0 K (Hartree): -399.813942
Internal energy at 298.15 K (Hartree): -399.80637
Enthalpy at 298.15 K (Hartree): -399.805426
Free energy at 298.15 K (Hartree): -399.846849
Heat capacity at 298.15 K (cal/mol K): 26.059
Atomization energy at 0 K (kcal/mol): -1484.1541663681
Atomization energy at 298.15 K (kcal/mol): -1492.7340969251
Atomization enthalpy at 298.15 K (kcal/mol): -1501.031648432
Atomization free energy at 298.15 K (kcal/mol): -1384.1681373261