Molecule SMILES: CC1C(O)C2=CCOC12
Rotational constants A, B, C (GHz): 2.73557, 1.53995, 1.24641
Dipole moment mu (Debye): 0.7741
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1061.2973
Zero-point vibrational energy (Hartree): 0.159392
Internal energy at 0 K (Hartree): -422.994389
Internal energy at 298.15 K (Hartree): -422.986071
Enthalpy at 298.15 K (Hartree): -422.985127
Free energy at 298.15 K (Hartree): -423.027084
Heat capacity at 298.15 K (cal/mol K): 31.97
Atomization energy at 0 K (kcal/mol): -1841.7997833731
Atomization energy at 298.15 K (kcal/mol): -1853.46705821
Atomization enthalpy at 298.15 K (kcal/mol): -1864.135966228
Atomization free energy at 298.15 K (kcal/mol): -1712.805268279