Molecule SMILES: COCc1cnno1
Rotational constants A, B, C (GHz): 7.62003, 1.12589, 0.99323
Dipole moment mu (Debye): 4.6257
Isotropic polarizability alpha (Bohr^3): 60.68
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1117.2712
Zero-point vibrational energy (Hartree): 0.105943
Internal energy at 0 K (Hartree): -415.820796
Internal energy at 298.15 K (Hartree): -415.813147
Enthalpy at 298.15 K (Hartree): -415.812203
Free energy at 298.15 K (Hartree): -415.853854
Heat capacity at 298.15 K (cal/mol K): 25.925
Atomization energy at 0 K (kcal/mol): -1339.85094171
Atomization energy at 298.15 K (kcal/mol): -1347.493373821
Atomization enthalpy at 298.15 K (kcal/mol): -1355.197929323
Atomization free energy at 298.15 K (kcal/mol): -1246.337040494