Molecule SMILES: C1C2OC22CC1C=CC2
Rotational constants A, B, C (GHz): 2.58347, 2.13927, 1.59221
Dipole moment mu (Debye): 2.0226
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 902.5202
Zero-point vibrational energy (Hartree): 0.162462
Internal energy at 0 K (Hartree): -385.868533
Internal energy at 298.15 K (Hartree): -385.86208
Enthalpy at 298.15 K (Hartree): -385.861136
Free energy at 298.15 K (Hartree): -385.898775
Heat capacity at 298.15 K (cal/mol K): 28.184
Atomization energy at 0 K (kcal/mol): -1899.4998634321
Atomization energy at 298.15 K (kcal/mol): -1912.338070063
Atomization enthalpy at 298.15 K (kcal/mol): -1923.006978081
Atomization free energy at 298.15 K (kcal/mol): -1769.222092433