Molecule SMILES: CC12CCOC1C=CC2
Rotational constants A, B, C (GHz): 2.16696, 1.91946, 1.44497
Dipole moment mu (Debye): 1.6369
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1025.9054
Zero-point vibrational energy (Hartree): 0.184848
Internal energy at 0 K (Hartree): -387.115377
Internal energy at 298.15 K (Hartree): -387.107541
Enthalpy at 298.15 K (Hartree): -387.106597
Free energy at 298.15 K (Hartree): -387.147567
Heat capacity at 298.15 K (cal/mol K): 31.615
Atomization energy at 0 K (kcal/mol): -2054.0540751141
Atomization energy at 298.15 K (kcal/mol): -2067.8015422861
Atomization enthalpy at 298.15 K (kcal/mol): -2079.656442314
Atomization free energy at 298.15 K (kcal/mol): -1911.627729875