Molecule SMILES: CC1(O)COC1C=O
Rotational constants A, B, C (GHz): 3.18864, 1.70538, 1.4738
Dipole moment mu (Debye): 4.0118
Isotropic polarizability alpha (Bohr^3): 61.61
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 901.7877
Zero-point vibrational energy (Hartree): 0.127241
Internal energy at 0 K (Hartree): -420.857509
Internal energy at 298.15 K (Hartree): -420.849005
Enthalpy at 298.15 K (Hartree): -420.848061
Free energy at 298.15 K (Hartree): -420.890734
Heat capacity at 298.15 K (cal/mol K): 30.118
Atomization energy at 0 K (kcal/mol): -1523.4211695521
Atomization energy at 298.15 K (kcal/mol): -1532.304814465
Atomization enthalpy at 298.15 K (kcal/mol): -1541.195361977
Atomization free energy at 298.15 K (kcal/mol): -1417.001290733