Molecule SMILES: CC12C3COC1CC23O
Rotational constants A, B, C (GHz): 2.4194, 1.71561, 1.47057
Dipole moment mu (Debye): 1.4253
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 998.2635
Zero-point vibrational energy (Hartree): 0.15949
Internal energy at 0 K (Hartree): -422.999684
Internal energy at 298.15 K (Hartree): -422.991634
Enthalpy at 298.15 K (Hartree): -422.99069
Free energy at 298.15 K (Hartree): -423.031721
Heat capacity at 298.15 K (cal/mol K): 31.777
Atomization energy at 0 K (kcal/mol): -1845.1224435281
Atomization energy at 298.15 K (kcal/mol): -1856.957890777
Atomization enthalpy at 298.15 K (kcal/mol): -1867.626798795
Atomization free energy at 298.15 K (kcal/mol): -1715.715027512