Molecule SMILES: CC12C=CC3CC1OC23
Rotational constants A, B, C (GHz): 2.57446, 2.24198, 1.58503
Dipole moment mu (Debye): 1.5471
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 904.6296
Zero-point vibrational energy (Hartree): 0.161698
Internal energy at 0 K (Hartree): -385.873518
Internal energy at 298.15 K (Hartree): -385.866824
Enthalpy at 298.15 K (Hartree): -385.86588
Free energy at 298.15 K (Hartree): -385.903978
Heat capacity at 298.15 K (cal/mol K): 28.825
Atomization energy at 0 K (kcal/mol): -1902.6279957971
Atomization energy at 298.15 K (kcal/mol): -1915.3149727591
Atomization enthalpy at 298.15 K (kcal/mol): -1925.983880777
Atomization free energy at 298.15 K (kcal/mol): -1772.4870217601