Molecule SMILES: CC1OC23CC(C2O)C13
Rotational constants A, B, C (GHz): 2.92389, 1.46836, 1.29727
Dipole moment mu (Debye): 2.7771
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1060.1963
Zero-point vibrational energy (Hartree): 0.158562
Internal energy at 0 K (Hartree): -422.88097
Internal energy at 298.15 K (Hartree): -422.873016
Enthalpy at 298.15 K (Hartree): -422.872072
Free energy at 298.15 K (Hartree): -422.912873
Heat capacity at 298.15 K (cal/mol K): 32.051
Atomization energy at 0 K (kcal/mol): -1770.6283401021
Atomization energy at 298.15 K (kcal/mol): -1782.524028215
Atomization enthalpy at 298.15 K (kcal/mol): -1793.192936233
Atomization free energy at 298.15 K (kcal/mol): -1641.1368378801