Molecule SMILES: CC(=O)C1C2OCC12O
Rotational constants A, B, C (GHz): 2.73487, 1.31541, 1.14673
Dipole moment mu (Debye): 3.1186
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1132.5905
Zero-point vibrational energy (Hartree): 0.133316
Internal energy at 0 K (Hartree): -458.92528
Internal energy at 298.15 K (Hartree): -458.916486
Enthalpy at 298.15 K (Hartree): -458.915542
Free energy at 298.15 K (Hartree): -458.959212
Heat capacity at 298.15 K (cal/mol K): 32.374
Atomization energy at 0 K (kcal/mol): -1662.1000310431
Atomization energy at 298.15 K (kcal/mol): -1671.6908785991
Atomization enthalpy at 298.15 K (kcal/mol): -1681.1737946071
Atomization free energy at 298.15 K (kcal/mol): -1546.9966826821