Molecule SMILES: C1CC2=CC3OCC3C12
Rotational constants A, B, C (GHz): 3.46195, 1.51676, 1.2875
Dipole moment mu (Debye): 2.1303
Isotropic polarizability alpha (Bohr^3): 80.73
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1024.5157
Zero-point vibrational energy (Hartree): 0.16201
Internal energy at 0 K (Hartree): -385.850032
Internal energy at 298.15 K (Hartree): -385.843132
Enthalpy at 298.15 K (Hartree): -385.842188
Free energy at 298.15 K (Hartree): -385.881298
Heat capacity at 298.15 K (cal/mol K): 28.165
Atomization energy at 0 K (kcal/mol): -1887.890319423
Atomization energy at 298.15 K (kcal/mol): -1900.4480295311
Atomization enthalpy at 298.15 K (kcal/mol): -1911.116937549
Atomization free energy at 298.15 K (kcal/mol): -1758.2551176401