Molecule SMILES: CC12OC3C(C13)C2O
Rotational constants A, B, C (GHz): 2.78008, 2.7423, 1.96455
Dipole moment mu (Debye): 2.0806
Isotropic polarizability alpha (Bohr^3): 63
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 750.8297
Zero-point vibrational energy (Hartree): 0.130292
Internal energy at 0 K (Hartree): -383.68057
Internal energy at 298.15 K (Hartree): -383.673832
Enthalpy at 298.15 K (Hartree): -383.672888
Free energy at 298.15 K (Hartree): -383.711015
Heat capacity at 298.15 K (cal/mol K): 26.995
Atomization energy at 0 K (kcal/mol): -1549.066207364
Atomization energy at 298.15 K (kcal/mol): -1559.05866068
Atomization enthalpy at 298.15 K (kcal/mol): -1567.949208192
Atomization free energy at 298.15 K (kcal/mol): -1441.157877197