Molecule SMILES: CC1(O)CC(O)C2CC12
Rotational constants A, B, C (GHz): 2.61824, 1.37653, 1.19936
Dipole moment mu (Debye): 1.9616
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1142.5156
Zero-point vibrational energy (Hartree): 0.182032
Internal energy at 0 K (Hartree): -424.225717
Internal energy at 298.15 K (Hartree): -424.216723
Enthalpy at 298.15 K (Hartree): -424.215779
Free energy at 298.15 K (Hartree): -424.258639
Heat capacity at 298.15 K (cal/mol K): 35.873
Atomization energy at 0 K (kcal/mol): -1986.617565411
Atomization energy at 298.15 K (kcal/mol): -1999.637749652
Atomization enthalpy at 298.15 K (kcal/mol): -2011.49264968
Atomization free energy at 298.15 K (kcal/mol): -1844.3945330881