Molecule SMILES: CC(=O)C1OC1CC=O
Rotational constants A, B, C (GHz): 3.8174, 0.82553, 0.76796
Dipole moment mu (Debye): 4.5295
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1493.5657
Zero-point vibrational energy (Hartree): 0.131757
Internal energy at 0 K (Hartree): -458.965159
Internal energy at 298.15 K (Hartree): -458.955494
Enthalpy at 298.15 K (Hartree): -458.954549
Free energy at 298.15 K (Hartree): -459.001261
Heat capacity at 298.15 K (cal/mol K): 32.991
Atomization energy at 0 K (kcal/mol): -1687.1244624541
Atomization energy at 298.15 K (kcal/mol): -1696.168749671
Atomization enthalpy at 298.15 K (kcal/mol): -1705.65103817
Atomization free energy at 298.15 K (kcal/mol): -1573.382808623