Molecule SMILES: CC1C2COCC(O)C12
Rotational constants A, B, C (GHz): 1.92253, 1.86841, 1.26618
Dipole moment mu (Debye): 0.3141
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1094.8166
Zero-point vibrational energy (Hartree): 0.184124
Internal energy at 0 K (Hartree): -424.207592
Internal energy at 298.15 K (Hartree): -424.198958
Enthalpy at 298.15 K (Hartree): -424.198014
Free energy at 298.15 K (Hartree): -424.240514
Heat capacity at 298.15 K (cal/mol K): 33.653
Atomization energy at 0 K (kcal/mol): -1975.243964786
Atomization energy at 298.15 K (kcal/mol): -1988.490052267
Atomization enthalpy at 298.15 K (kcal/mol): -2000.3449522951
Atomization free energy at 298.15 K (kcal/mol): -1833.020932463