Molecule SMILES: O=CC1OC11CC2CC12
Rotational constants A, B, C (GHz): 3.59123, 1.07849, 1.02072
Dipole moment mu (Debye): 3.2661
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1207.7592
Zero-point vibrational energy (Hartree): 0.134509
Internal energy at 0 K (Hartree): -421.780447
Internal energy at 298.15 K (Hartree): -421.772604
Enthalpy at 298.15 K (Hartree): -421.77166
Free energy at 298.15 K (Hartree): -421.813179
Heat capacity at 298.15 K (cal/mol K): 29.83
Atomization energy at 0 K (kcal/mol): -1707.891872809
Atomization energy at 298.15 K (kcal/mol): -1718.080108933
Atomization enthalpy at 298.15 K (kcal/mol): -1727.563024941
Atomization free energy at 298.15 K (kcal/mol): -1592.29153732