Molecule SMILES: CC1(COC1C=O)C=O
Rotational constants A, B, C (GHz): 2.61001, 1.23213, 1.19021
Dipole moment mu (Debye): 3.4575
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1127.2793
Zero-point vibrational energy (Hartree): 0.132233
Internal energy at 0 K (Hartree): -458.952425
Internal energy at 298.15 K (Hartree): -458.943105
Enthalpy at 298.15 K (Hartree): -458.942161
Free energy at 298.15 K (Hartree): -458.987518
Heat capacity at 298.15 K (cal/mol K): 32.223
Atomization energy at 0 K (kcal/mol): -1679.1337628481
Atomization energy at 298.15 K (kcal/mol): -1688.39454067
Atomization enthalpy at 298.15 K (kcal/mol): -1697.877456678
Atomization free energy at 298.15 K (kcal/mol): -1564.7589524361