Molecule SMILES: O=CC1=C2COC2CC1
Rotational constants A, B, C (GHz): 3.22743, 1.27497, 0.97011
Dipole moment mu (Debye): 2.2928
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0672
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 1178.6704
Zero-point vibrational energy (Hartree): 0.136427
Internal energy at 0 K (Hartree): -421.806471
Internal energy at 298.15 K (Hartree): -421.798794
Enthalpy at 298.15 K (Hartree): -421.79785
Free energy at 298.15 K (Hartree): -421.838973
Heat capacity at 298.15 K (cal/mol K): 28.796
Atomization energy at 0 K (kcal/mol): -1724.222167025
Atomization energy at 298.15 K (kcal/mol): -1734.5145696431
Atomization enthalpy at 298.15 K (kcal/mol): -1743.997485651
Atomization free energy at 298.15 K (kcal/mol): -1608.4775044661