Molecule SMILES: COC(C=O)C1(C)CO1
Rotational constants A, B, C (GHz): 2.05929, 1.53673, 0.98608
Dipole moment mu (Debye): 2.772
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1232.2784
Zero-point vibrational energy (Hartree): 0.154974
Internal energy at 0 K (Hartree): -460.13543
Internal energy at 298.15 K (Hartree): -460.12539
Enthalpy at 298.15 K (Hartree): -460.124446
Free energy at 298.15 K (Hartree): -460.170684
Heat capacity at 298.15 K (cal/mol K): 35.482
Atomization energy at 0 K (kcal/mol): -1793.6284274791
Atomization energy at 298.15 K (kcal/mol): -1804.214504309
Atomization enthalpy at 298.15 K (kcal/mol): -1814.883412327
Atomization free energy at 298.15 K (kcal/mol): -1665.983684244