Molecule SMILES: CC(=O)C12OC1C1CC21
Rotational constants A, B, C (GHz): 3.55407, 1.35635, 1.13047
Dipole moment mu (Debye): 2.1564
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1094.9989
Zero-point vibrational energy (Hartree): 0.133677
Internal energy at 0 K (Hartree): -421.769178
Internal energy at 298.15 K (Hartree): -421.761057
Enthalpy at 298.15 K (Hartree): -421.760113
Free energy at 298.15 K (Hartree): -421.80214
Heat capacity at 298.15 K (cal/mol K): 30.79
Atomization energy at 0 K (kcal/mol): -1700.8204738881
Atomization energy at 298.15 K (kcal/mol): -1710.8342625101
Atomization enthalpy at 298.15 K (kcal/mol): -1720.317178518
Atomization free energy at 298.15 K (kcal/mol): -1585.3644654691