Molecule SMILES: O=C1CC=C2COCC12
Rotational constants A, B, C (GHz): 3.0775, 1.53202, 1.07774
Dipole moment mu (Debye): 2.5422
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1078.273
Zero-point vibrational energy (Hartree): 0.137291
Internal energy at 0 K (Hartree): -421.849452
Internal energy at 298.15 K (Hartree): -421.842054
Enthalpy at 298.15 K (Hartree): -421.84111
Free energy at 298.15 K (Hartree): -421.881734
Heat capacity at 298.15 K (cal/mol K): 28.134
Atomization energy at 0 K (kcal/mol): -1751.1931313541
Atomization energy at 298.15 K (kcal/mol): -1761.6606089831
Atomization enthalpy at 298.15 K (kcal/mol): -1771.143524991
Atomization free energy at 298.15 K (kcal/mol): -1635.310416815