Molecule SMILES: O=C1OC2C1OC21CC1
Rotational constants A, B, C (GHz): 4.19497, 1.27289, 1.1962
Dipole moment mu (Debye): 4.1142
Isotropic polarizability alpha (Bohr^3): 65.66
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1037.8202
Zero-point vibrational energy (Hartree): 0.112237
Internal energy at 0 K (Hartree): -457.734806
Internal energy at 298.15 K (Hartree): -457.727723
Enthalpy at 298.15 K (Hartree): -457.726779
Free energy at 298.15 K (Hartree): -457.766569
Heat capacity at 298.15 K (cal/mol K): 27.186
Atomization energy at 0 K (kcal/mol): -1542.9185016911
Atomization energy at 298.15 K (kcal/mol): -1551.8059116581
Atomization enthalpy at 298.15 K (kcal/mol): -1560.1028356561
Atomization free energy at 298.15 K (kcal/mol): -1439.8250480811