Molecule SMILES: O=C1CCC23CC12OC3
Rotational constants A, B, C (GHz): 2.61823, 1.87364, 1.4326
Dipole moment mu (Debye): 4.2343
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 942.4881
Zero-point vibrational energy (Hartree): 0.136977
Internal energy at 0 K (Hartree): -421.792588
Internal energy at 298.15 K (Hartree): -421.785519
Enthalpy at 298.15 K (Hartree): -421.784575
Free energy at 298.15 K (Hartree): -421.823937
Heat capacity at 298.15 K (cal/mol K): 28.291
Atomization energy at 0 K (kcal/mol): -1715.5104595781
Atomization energy at 298.15 K (kcal/mol): -1726.1843876681
Atomization enthalpy at 298.15 K (kcal/mol): -1735.667303676
Atomization free energy at 298.15 K (kcal/mol): -1599.0422791421