Molecule SMILES: O=CC12OC1C1CC2C1
Rotational constants A, B, C (GHz): 3.13051, 1.61105, 1.34003
Dipole moment mu (Debye): 2.6247
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 971.6825
Zero-point vibrational energy (Hartree): 0.137039
Internal energy at 0 K (Hartree): -421.789918
Internal energy at 298.15 K (Hartree): -421.783086
Enthalpy at 298.15 K (Hartree): -421.782142
Free energy at 298.15 K (Hartree): -421.821175
Heat capacity at 298.15 K (cal/mol K): 27.497
Atomization energy at 0 K (kcal/mol): -1713.8350105481
Atomization energy at 298.15 K (kcal/mol): -1724.657658271
Atomization enthalpy at 298.15 K (kcal/mol): -1734.140574279
Atomization free energy at 298.15 K (kcal/mol): -1597.309099284