Molecule SMILES: CC1C2(O)COCC12O
Rotational constants A, B, C (GHz): 1.92794, 1.63737, 1.61424
Dipole moment mu (Debye): 2.488
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1025.4825
Zero-point vibrational energy (Hartree): 0.158156
Internal energy at 0 K (Hartree): -460.142499
Internal energy at 298.15 K (Hartree): -460.133538
Enthalpy at 298.15 K (Hartree): -460.132594
Free energy at 298.15 K (Hartree): -460.175302
Heat capacity at 298.15 K (cal/mol K): 34.475
Atomization energy at 0 K (kcal/mol): -1798.0642886001
Atomization energy at 298.15 K (kcal/mol): -1809.327447641
Atomization enthalpy at 298.15 K (kcal/mol): -1819.996355659
Atomization free energy at 298.15 K (kcal/mol): -1668.8815208061