Molecule SMILES: C1CC23OC2C=CC3=C1
Rotational constants A, B, C (GHz): 3.28803, 1.79359, 1.30111
Dipole moment mu (Debye): 1.9705
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 965.8022
Zero-point vibrational energy (Hartree): 0.138192
Internal energy at 0 K (Hartree): -384.688978
Internal energy at 298.15 K (Hartree): -384.682317
Enthalpy at 298.15 K (Hartree): -384.681373
Free energy at 298.15 K (Hartree): -384.719834
Heat capacity at 298.15 K (cal/mol K): 27.338
Atomization energy at 0 K (kcal/mol): -1787.1701048511
Atomization energy at 298.15 K (kcal/mol): -1798.100684122
Atomization enthalpy at 298.15 K (kcal/mol): -1807.58360013
Atomization free energy at 298.15 K (kcal/mol): -1670.64858615