Molecule SMILES: C1OC2COCC=CC12
Rotational constants A, B, C (GHz): 2.39128, 1.86025, 1.41396
Dipole moment mu (Debye): 2.5115
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 986.9059
Zero-point vibrational energy (Hartree): 0.161563
Internal energy at 0 K (Hartree): -422.990578
Internal energy at 298.15 K (Hartree): -422.982958
Enthalpy at 298.15 K (Hartree): -422.982014
Free energy at 298.15 K (Hartree): -423.022724
Heat capacity at 298.15 K (cal/mol K): 29.421
Atomization energy at 0 K (kcal/mol): -1839.4083465741
Atomization energy at 298.15 K (kcal/mol): -1851.513622693
Atomization enthalpy at 298.15 K (kcal/mol): -1862.182530711
Atomization free energy at 298.15 K (kcal/mol): -1710.069329039