Molecule SMILES: CC1C2OC1C=CC=C2
Rotational constants A, B, C (GHz): 2.93863, 1.60228, 1.31755
Dipole moment mu (Debye): 1.6691
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.1728
Electronic spatial extent r2 (Bohr^2): 1037.8985
Zero-point vibrational energy (Hartree): 0.161249
Internal energy at 0 K (Hartree): -385.880002
Internal energy at 298.15 K (Hartree): -385.872535
Enthalpy at 298.15 K (Hartree): -385.871591
Free energy at 298.15 K (Hartree): -385.911455
Heat capacity at 298.15 K (cal/mol K): 30.217
Atomization energy at 0 K (kcal/mol): -1906.696764153
Atomization energy at 298.15 K (kcal/mol): -1918.8986766581
Atomization enthalpy at 298.15 K (kcal/mol): -1929.567584676
Atomization free energy at 298.15 K (kcal/mol): -1777.178906553