Molecule SMILES: COCc1conc1O
Rotational constants A, B, C (GHz): 3.42338, 1.00982, 0.78751
Dipole moment mu (Debye): 2.8043
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1392.2299
Zero-point vibrational energy (Hartree): 0.123583
Internal energy at 0 K (Hartree): -475.001981
Internal energy at 298.15 K (Hartree): -474.993318
Enthalpy at 298.15 K (Hartree): -474.992374
Free energy at 298.15 K (Hartree): -475.036503
Heat capacity at 298.15 K (cal/mol K): 30.484
Atomization energy at 0 K (kcal/mol): -1561.6264275081
Atomization energy at 298.15 K (kcal/mol): -1570.41029849
Atomization enthalpy at 298.15 K (kcal/mol): -1579.300218493
Atomization free energy at 298.15 K (kcal/mol): -1453.270683424