Molecule SMILES: C1C2C3CC=CC1OC23
Rotational constants A, B, C (GHz): 2.46837, 2.14534, 1.62579
Dipole moment mu (Debye): 1.4775
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 911.5367
Zero-point vibrational energy (Hartree): 0.163332
Internal energy at 0 K (Hartree): -385.887429
Internal energy at 298.15 K (Hartree): -385.880854
Enthalpy at 298.15 K (Hartree): -385.87991
Free energy at 298.15 K (Hartree): -385.918067
Heat capacity at 298.15 K (cal/mol K): 27.745
Atomization energy at 0 K (kcal/mol): -1911.3572734961
Atomization energy at 298.15 K (kcal/mol): -1924.1189240291
Atomization enthalpy at 298.15 K (kcal/mol): -1934.787832047
Atomization free energy at 298.15 K (kcal/mol): -1781.3279960611