Molecule SMILES: CC1=CC=CC2OC2C1
Rotational constants A, B, C (GHz): 2.64496, 1.63177, 1.19581
Dipole moment mu (Debye): 1.6647
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.1854
Electronic spatial extent r2 (Bohr^2): 1087.608
Zero-point vibrational energy (Hartree): 0.160219
Internal energy at 0 K (Hartree): -385.887579
Internal energy at 298.15 K (Hartree): -385.879635
Enthalpy at 298.15 K (Hartree): -385.87869
Free energy at 298.15 K (Hartree): -385.919862
Heat capacity at 298.15 K (cal/mol K): 31.172
Atomization energy at 0 K (kcal/mol): -1911.4513998461
Atomization energy at 298.15 K (kcal/mol): -1923.3539905581
Atomization enthalpy at 298.15 K (kcal/mol): -1934.022271067
Atomization free energy at 298.15 K (kcal/mol): -1782.4543747161