Molecule SMILES: CC(=O)C1OC2CC12O
Rotational constants A, B, C (GHz): 2.5501, 1.46741, 1.17619
Dipole moment mu (Debye): 3.4001
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1090.7546
Zero-point vibrational energy (Hartree): 0.132743
Internal energy at 0 K (Hartree): -458.924373
Internal energy at 298.15 K (Hartree): -458.915475
Enthalpy at 298.15 K (Hartree): -458.91453
Free energy at 298.15 K (Hartree): -458.958286
Heat capacity at 298.15 K (cal/mol K): 32.694
Atomization energy at 0 K (kcal/mol): -1661.5308803801
Atomization energy at 298.15 K (kcal/mol): -1671.056467
Atomization enthalpy at 298.15 K (kcal/mol): -1680.538755499
Atomization free energy at 298.15 K (kcal/mol): -1546.415609348