Molecule SMILES: CC12COC1C(=O)C=C2
Rotational constants A, B, C (GHz): 2.76515, 1.59281, 1.30401
Dipole moment mu (Debye): 4.6746
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 1016.2475
Zero-point vibrational energy (Hartree): 0.136218
Internal energy at 0 K (Hartree): -421.83704
Internal energy at 298.15 K (Hartree): -421.829319
Enthalpy at 298.15 K (Hartree): -421.828375
Free energy at 298.15 K (Hartree): -421.869191
Heat capacity at 298.15 K (cal/mol K): 29.497
Atomization energy at 0 K (kcal/mol): -1743.4044896461
Atomization energy at 298.15 K (kcal/mol): -1753.669281868
Atomization enthalpy at 298.15 K (kcal/mol): -1763.152197876
Atomization free energy at 298.15 K (kcal/mol): -1627.439571428