Molecule SMILES: C1CC2C=CC3OC23C1
Rotational constants A, B, C (GHz): 2.96214, 1.78355, 1.2885
Dipole moment mu (Debye): 1.9716
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1003.5766
Zero-point vibrational energy (Hartree): 0.16195
Internal energy at 0 K (Hartree): -385.894957
Internal energy at 298.15 K (Hartree): -385.887994
Enthalpy at 298.15 K (Hartree): -385.88705
Free energy at 298.15 K (Hartree): -385.926166
Heat capacity at 298.15 K (cal/mol K): 28.734
Atomization energy at 0 K (kcal/mol): -1916.081161248
Atomization energy at 298.15 K (kcal/mol): -1928.5993382891
Atomization enthalpy at 298.15 K (kcal/mol): -1939.268246307
Atomization free energy at 298.15 K (kcal/mol): -1786.4101914521