Molecule SMILES: CC1C(=O)C2OCC12O
Rotational constants A, B, C (GHz): 2.17627, 1.67603, 1.333
Dipole moment mu (Debye): 3.5296
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 1029.1265
Zero-point vibrational energy (Hartree): 0.133912
Internal energy at 0 K (Hartree): -458.935227
Internal energy at 298.15 K (Hartree): -458.926697
Enthalpy at 298.15 K (Hartree): -458.925753
Free energy at 298.15 K (Hartree): -458.968434
Heat capacity at 298.15 K (cal/mol K): 31.766
Atomization energy at 0 K (kcal/mol): -1668.3418630661
Atomization energy at 298.15 K (kcal/mol): -1678.0983729981
Atomization enthalpy at 298.15 K (kcal/mol): -1687.581289006
Atomization free energy at 298.15 K (kcal/mol): -1552.7835706801