Molecule SMILES: O=C1CC=CC2OCC12
Rotational constants A, B, C (GHz): 2.39034, 1.94249, 1.19452
Dipole moment mu (Debye): 2.6887
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1015.8871
Zero-point vibrational energy (Hartree): 0.137162
Internal energy at 0 K (Hartree): -421.83366
Internal energy at 298.15 K (Hartree): -421.82625
Enthalpy at 298.15 K (Hartree): -421.825305
Free energy at 298.15 K (Hartree): -421.866206
Heat capacity at 298.15 K (cal/mol K): 28.161
Atomization energy at 0 K (kcal/mol): -1741.2835092261
Atomization energy at 298.15 K (kcal/mol): -1751.7434567471
Atomization enthalpy at 298.15 K (kcal/mol): -1761.225745246
Atomization free energy at 298.15 K (kcal/mol): -1625.566457063