Molecule SMILES: CC12C=CC3OC1C23O
Rotational constants A, B, C (GHz): 2.39682, 1.95699, 1.58092
Dipole moment mu (Debye): 1.0385
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 924.2293
Zero-point vibrational energy (Hartree): 0.135293
Internal energy at 0 K (Hartree): -421.776322
Internal energy at 298.15 K (Hartree): -421.768735
Enthalpy at 298.15 K (Hartree): -421.767791
Free energy at 298.15 K (Hartree): -421.807737
Heat capacity at 298.15 K (cal/mol K): 30.597
Atomization energy at 0 K (kcal/mol): -1705.3033981841
Atomization energy at 298.15 K (kcal/mol): -1715.6522766121
Atomization enthalpy at 298.15 K (kcal/mol): -1725.13519262
Atomization free energy at 298.15 K (kcal/mol): -1588.876633342