Molecule SMILES: CC12COC1C=CC2
Rotational constants A, B, C (GHz): 2.91855, 2.4379, 1.76113
Dipole moment mu (Debye): 1.9717
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 819.5561
Zero-point vibrational energy (Hartree): 0.154933
Internal energy at 0 K (Hartree): -347.80047
Internal energy at 298.15 K (Hartree): -347.793438
Enthalpy at 298.15 K (Hartree): -347.792494
Free energy at 298.15 K (Hartree): -347.831447
Heat capacity at 298.15 K (cal/mol K): 27.611
Atomization energy at 0 K (kcal/mol): -1760.6377693131
Atomization energy at 298.15 K (kcal/mol): -1772.22346798
Atomization enthalpy at 298.15 K (kcal/mol): -1782.300007502
Atomization free energy at 298.15 K (kcal/mol): -1639.9483358341