Molecule SMILES: CC(=O)C1(COC1)C=O
Rotational constants A, B, C (GHz): 1.95622, 1.60106, 1.20556
Dipole moment mu (Debye): 1.0033
Isotropic polarizability alpha (Bohr^3): 69.52
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0652
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1100.4237
Zero-point vibrational energy (Hartree): 0.132451
Internal energy at 0 K (Hartree): -458.961236
Internal energy at 298.15 K (Hartree): -458.95172
Enthalpy at 298.15 K (Hartree): -458.950776
Free energy at 298.15 K (Hartree): -458.997076
Heat capacity at 298.15 K (cal/mol K): 32.362
Atomization energy at 0 K (kcal/mol): -1684.6627446471
Atomization energy at 298.15 K (kcal/mol): -1693.800530705
Atomization enthalpy at 298.15 K (kcal/mol): -1703.283446713
Atomization free energy at 298.15 K (kcal/mol): -1570.7566834581