Molecule SMILES: COCc1cnoc1
Rotational constants A, B, C (GHz): 7.29344, 1.10019, 0.96762
Dipole moment mu (Debye): 3.9513
Isotropic polarizability alpha (Bohr^3): 63.28
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1155.7001
Zero-point vibrational energy (Hartree): 0.118759
Internal energy at 0 K (Hartree): -399.77559
Internal energy at 298.15 K (Hartree): -399.767961
Enthalpy at 298.15 K (Hartree): -399.767017
Free energy at 298.15 K (Hartree): -399.808789
Heat capacity at 298.15 K (cal/mol K): 26.166
Atomization energy at 0 K (kcal/mol): -1460.0879412001
Atomization energy at 298.15 K (kcal/mol): -1468.6321037441
Atomization enthalpy at 298.15 K (kcal/mol): -1476.929655251
Atomization free energy at 298.15 K (kcal/mol): -1360.285144786