Molecule SMILES: COC1C2OC(=O)C12C
Rotational constants A, B, C (GHz): 2.50482, 1.44271, 1.18613
Dipole moment mu (Debye): 4.6093
Isotropic polarizability alpha (Bohr^3): 69.31
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1115.1622
Zero-point vibrational energy (Hartree): 0.133653
Internal energy at 0 K (Hartree): -458.946519
Internal energy at 298.15 K (Hartree): -458.9376
Enthalpy at 298.15 K (Hartree): -458.936656
Free energy at 298.15 K (Hartree): -458.980465
Heat capacity at 298.15 K (cal/mol K): 31.799
Atomization energy at 0 K (kcal/mol): -1675.4276946941
Atomization energy at 298.15 K (kcal/mol): -1684.940103625
Atomization enthalpy at 298.15 K (kcal/mol): -1694.423019633
Atomization free energy at 298.15 K (kcal/mol): -1560.333131459