Molecule SMILES: C1C=CC2(C1=O)COC2
Rotational constants A, B, C (GHz): 2.88447, 1.54175, 1.18415
Dipole moment mu (Debye): 3.4125
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1050.2349
Zero-point vibrational energy (Hartree): 0.136185
Internal energy at 0 K (Hartree): -421.830251
Internal energy at 298.15 K (Hartree): -421.822471
Enthalpy at 298.15 K (Hartree): -421.821527
Free energy at 298.15 K (Hartree): -421.863351
Heat capacity at 298.15 K (cal/mol K): 28.934
Atomization energy at 0 K (kcal/mol): -1739.144331045
Atomization energy at 298.15 K (kcal/mol): -1749.3721002361
Atomization enthalpy at 298.15 K (kcal/mol): -1758.855016244
Atomization free energy at 298.15 K (kcal/mol): -1623.7749188681