Molecule SMILES: CC12OC3C(OC13)C=C2
Rotational constants A, B, C (GHz): 2.96444, 1.89764, 1.69839
Dipole moment mu (Debye): 0.3884
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 875.7325
Zero-point vibrational energy (Hartree): 0.136493
Internal energy at 0 K (Hartree): -421.779924
Internal energy at 298.15 K (Hartree): -421.77322
Enthalpy at 298.15 K (Hartree): -421.772276
Free energy at 298.15 K (Hartree): -421.810485
Heat capacity at 298.15 K (cal/mol K): 28.074
Atomization energy at 0 K (kcal/mol): -1707.5636856021
Atomization energy at 298.15 K (kcal/mol): -1718.4666544771
Atomization enthalpy at 298.15 K (kcal/mol): -1727.949570485
Atomization free energy at 298.15 K (kcal/mol): -1590.601028074