Molecule SMILES: C1CC12COC(=O)C=C2
Rotational constants A, B, C (GHz): 4.06955, 1.21145, 1.04662
Dipole moment mu (Debye): 5.2213
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1141.9221
Zero-point vibrational energy (Hartree): 0.13728
Internal energy at 0 K (Hartree): -421.858673
Internal energy at 298.15 K (Hartree): -421.851169
Enthalpy at 298.15 K (Hartree): -421.850225
Free energy at 298.15 K (Hartree): -421.890743
Heat capacity at 298.15 K (cal/mol K): 29.203
Atomization energy at 0 K (kcal/mol): -1756.9793918431
Atomization energy at 298.15 K (kcal/mol): -1767.380353518
Atomization enthalpy at 298.15 K (kcal/mol): -1776.863269526
Atomization free energy at 298.15 K (kcal/mol): -1640.963645396