Molecule SMILES: CC1(CO)OC1C=O
Rotational constants A, B, C (GHz): 4.85633, 1.26168, 1.15756
Dipole moment mu (Debye): 2.662
Isotropic polarizability alpha (Bohr^3): 62.65
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1035.4983
Zero-point vibrational energy (Hartree): 0.127436
Internal energy at 0 K (Hartree): -420.859301
Internal energy at 298.15 K (Hartree): -420.850653
Enthalpy at 298.15 K (Hartree): -420.849709
Free energy at 298.15 K (Hartree): -420.892606
Heat capacity at 298.15 K (cal/mol K): 30.577
Atomization energy at 0 K (kcal/mol): -1524.5456656801
Atomization energy at 298.15 K (kcal/mol): -1533.3389492971
Atomization enthalpy at 298.15 K (kcal/mol): -1542.2294968091
Atomization free energy at 298.15 K (kcal/mol): -1418.175987581