Molecule SMILES: C1C2C3OC1CC=CC23
Rotational constants A, B, C (GHz): 2.50236, 2.15515, 1.65205
Dipole moment mu (Debye): 1.2825
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 902.2277
Zero-point vibrational energy (Hartree): 0.16351
Internal energy at 0 K (Hartree): -385.896745
Internal energy at 298.15 K (Hartree): -385.890266
Enthalpy at 298.15 K (Hartree): -385.889322
Free energy at 298.15 K (Hartree): -385.927212
Heat capacity at 298.15 K (cal/mol K): 27.619
Atomization energy at 0 K (kcal/mol): -1917.2031473401
Atomization energy at 298.15 K (kcal/mol): -1930.025038737
Atomization enthalpy at 298.15 K (kcal/mol): -1940.693946755
Atomization free energy at 298.15 K (kcal/mol): -1787.066565866