Molecule SMILES: O=CC1OC2CC(C2)O1
Rotational constants A, B, C (GHz): 4.00464, 1.21853, 1.13139
Dipole moment mu (Debye): 4.0093
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1096.5843
Zero-point vibrational energy (Hartree): 0.136011
Internal energy at 0 K (Hartree): -458.938616
Internal energy at 298.15 K (Hartree): -458.93116
Enthalpy at 298.15 K (Hartree): -458.930216
Free energy at 298.15 K (Hartree): -458.971179
Heat capacity at 298.15 K (cal/mol K): 28.531
Atomization energy at 0 K (kcal/mol): -1670.4684910671
Atomization energy at 298.15 K (kcal/mol): -1680.898945665
Atomization enthalpy at 298.15 K (kcal/mol): -1690.381861673
Atomization free energy at 298.15 K (kcal/mol): -1554.506082885