Molecule SMILES: CC12OCC1C=CC2O
Rotational constants A, B, C (GHz): 2.12957, 1.93939, 1.49765
Dipole moment mu (Debye): 2.746
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 987.7979
Zero-point vibrational energy (Hartree): 0.159993
Internal energy at 0 K (Hartree): -423.022483
Internal energy at 298.15 K (Hartree): -423.014543
Enthalpy at 298.15 K (Hartree): -423.013598
Free energy at 298.15 K (Hartree): -423.05456
Heat capacity at 298.15 K (cal/mol K): 31.574
Atomization energy at 0 K (kcal/mol): -1859.4290212191
Atomization energy at 298.15 K (kcal/mol): -1871.333494458
Atomization enthalpy at 298.15 K (kcal/mol): -1882.001774967
Atomization free energy at 298.15 K (kcal/mol): -1730.046705563