Molecule SMILES: CC12COC1C2(O)C=O
Rotational constants A, B, C (GHz): 2.48584, 1.61914, 1.25541
Dipole moment mu (Debye): 2.0385
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1033.6212
Zero-point vibrational energy (Hartree): 0.133406
Internal energy at 0 K (Hartree): -458.925277
Internal energy at 298.15 K (Hartree): -458.916673
Enthalpy at 298.15 K (Hartree): -458.915729
Free energy at 298.15 K (Hartree): -458.95805
Heat capacity at 298.15 K (cal/mol K): 32.389
Atomization energy at 0 K (kcal/mol): -1662.0981485161
Atomization energy at 298.15 K (kcal/mol): -1671.808222782
Atomization enthalpy at 298.15 K (kcal/mol): -1681.29113879
Atomization free energy at 298.15 K (kcal/mol): -1546.267517224