Molecule SMILES: CC12COC1C(O2)C=O
Rotational constants A, B, C (GHz): 2.95323, 1.44242, 1.15495
Dipole moment mu (Debye): 1.8108
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1074.7742
Zero-point vibrational energy (Hartree): 0.133668
Internal energy at 0 K (Hartree): -458.926305
Internal energy at 298.15 K (Hartree): -458.917971
Enthalpy at 298.15 K (Hartree): -458.917027
Free energy at 298.15 K (Hartree): -458.959612
Heat capacity at 298.15 K (cal/mol K): 30.474
Atomization energy at 0 K (kcal/mol): -1662.7432277681
Atomization energy at 298.15 K (kcal/mol): -1672.6227294641
Atomization enthalpy at 298.15 K (kcal/mol): -1682.105645472
Atomization free energy at 298.15 K (kcal/mol): -1547.2476862821