Molecule SMILES: O=C1C2C3CC2OC1C3
Rotational constants A, B, C (GHz): 3.07329, 1.7304, 1.72865
Dipole moment mu (Debye): 2.8719
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 875.4156
Zero-point vibrational energy (Hartree): 0.139164
Internal energy at 0 K (Hartree): -421.833529
Internal energy at 298.15 K (Hartree): -421.827336
Enthalpy at 298.15 K (Hartree): -421.826391
Free energy at 298.15 K (Hartree): -421.863891
Heat capacity at 298.15 K (cal/mol K): 26.013
Atomization energy at 0 K (kcal/mol): -1741.2013055471
Atomization energy at 298.15 K (kcal/mol): -1752.4249315211
Atomization enthalpy at 298.15 K (kcal/mol): -1761.90722002
Atomization free energy at 298.15 K (kcal/mol): -1624.1137737281