Molecule SMILES: CC12OC1C=CC2CO
Rotational constants A, B, C (GHz): 2.55243, 1.44204, 1.09903
Dipole moment mu (Debye): 0.8488
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1150.4937
Zero-point vibrational energy (Hartree): 0.158315
Internal energy at 0 K (Hartree): -423.01228
Internal energy at 298.15 K (Hartree): -423.003495
Enthalpy at 298.15 K (Hartree): -423.00255
Free energy at 298.15 K (Hartree): -423.045585
Heat capacity at 298.15 K (cal/mol K): 33.244
Atomization energy at 0 K (kcal/mol): -1853.026546892
Atomization energy at 298.15 K (kcal/mol): -1864.4007750261
Atomization enthalpy at 298.15 K (kcal/mol): -1875.069055535
Atomization free energy at 298.15 K (kcal/mol): -1724.414812288