Molecule SMILES: CC1OC2CC(O)CC12
Rotational constants A, B, C (GHz): 2.41505, 1.65546, 1.467
Dipole moment mu (Debye): 2.5098
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 1030.4839
Zero-point vibrational energy (Hartree): 0.184642
Internal energy at 0 K (Hartree): -424.23225
Internal energy at 298.15 K (Hartree): -424.224351
Enthalpy at 298.15 K (Hartree): -424.223407
Free energy at 298.15 K (Hartree): -424.264153
Heat capacity at 298.15 K (cal/mol K): 32.278
Atomization energy at 0 K (kcal/mol): -1990.7170817081
Atomization energy at 298.15 K (kcal/mol): -2004.4243883041
Atomization enthalpy at 298.15 K (kcal/mol): -2016.279288332
Atomization free energy at 298.15 K (kcal/mol): -1847.8546177141