Molecule SMILES: CC12C(O)C3C1OC23
Rotational constants A, B, C (GHz): 3.34633, 2.26227, 1.68934
Dipole moment mu (Debye): 2.3974
Isotropic polarizability alpha (Bohr^3): 64.12
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 795.5878
Zero-point vibrational energy (Hartree): 0.129389
Internal energy at 0 K (Hartree): -383.643649
Internal energy at 298.15 K (Hartree): -383.636623
Enthalpy at 298.15 K (Hartree): -383.635679
Free energy at 298.15 K (Hartree): -383.674448
Heat capacity at 298.15 K (cal/mol K): 27.41
Atomization energy at 0 K (kcal/mol): -1525.897947575
Atomization energy at 298.15 K (kcal/mol): -1535.709678299
Atomization enthalpy at 298.15 K (kcal/mol): -1544.600225811
Atomization free energy at 298.15 K (kcal/mol): -1418.211755594