Molecule SMILES: CC12C3OC(C13)C2CO
Rotational constants A, B, C (GHz): 2.64923, 1.47842, 1.14038
Dipole moment mu (Debye): 2.0846
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1119.2292
Zero-point vibrational energy (Hartree): 0.158413
Internal energy at 0 K (Hartree): -422.952483
Internal energy at 298.15 K (Hartree): -422.944019
Enthalpy at 298.15 K (Hartree): -422.943075
Free energy at 298.15 K (Hartree): -422.985756
Heat capacity at 298.15 K (cal/mol K): 32.304
Atomization energy at 0 K (kcal/mol): -1815.503391219
Atomization energy at 298.15 K (kcal/mol): -1827.0790497421
Atomization enthalpy at 298.15 K (kcal/mol): -1837.74795776
Atomization free energy at 298.15 K (kcal/mol): -1686.871576327