Molecule SMILES: CC1COCC2C(O)C12
Rotational constants A, B, C (GHz): 2.02617, 1.84075, 1.30236
Dipole moment mu (Debye): 1.9009
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1080.0833
Zero-point vibrational energy (Hartree): 0.184084
Internal energy at 0 K (Hartree): -424.211325
Internal energy at 298.15 K (Hartree): -424.202827
Enthalpy at 298.15 K (Hartree): -424.201882
Free energy at 298.15 K (Hartree): -424.243921
Heat capacity at 298.15 K (cal/mol K): 33.518
Atomization energy at 0 K (kcal/mol): -1977.5864558831
Atomization energy at 298.15 K (kcal/mol): -1990.9178845881
Atomization enthalpy at 298.15 K (kcal/mol): -2002.772157107
Atomization free energy at 298.15 K (kcal/mol): -1835.158855626