Molecule SMILES: CC1(CO)CC2OC12
Rotational constants A, B, C (GHz): 3.98001, 1.57677, 1.42907
Dipole moment mu (Debye): 2.7965
Isotropic polarizability alpha (Bohr^3): 67.06
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 928.5681
Zero-point vibrational energy (Hartree): 0.152356
Internal energy at 0 K (Hartree): -384.894491
Internal energy at 298.15 K (Hartree): -384.886399
Enthalpy at 298.15 K (Hartree): -384.885455
Free energy at 298.15 K (Hartree): -384.926557
Heat capacity at 298.15 K (cal/mol K): 30.647
Atomization energy at 0 K (kcal/mol): -1682.9609402391
Atomization energy at 298.15 K (kcal/mol): -1693.880851857
Atomization enthalpy at 298.15 K (kcal/mol): -1703.957391379
Atomization free energy at 298.15 K (kcal/mol): -1562.698840389