Molecule SMILES: CCC12C3OC(C13)C2O
Rotational constants A, B, C (GHz): 2.65569, 1.57128, 1.26844
Dipole moment mu (Debye): 2.097
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1063.6132
Zero-point vibrational energy (Hartree): 0.159137
Internal energy at 0 K (Hartree): -422.963784
Internal energy at 298.15 K (Hartree): -422.955715
Enthalpy at 298.15 K (Hartree): -422.95477
Free energy at 298.15 K (Hartree): -422.996358
Heat capacity at 298.15 K (cal/mol K): 31.631
Atomization energy at 0 K (kcal/mol): -1822.594870428
Atomization energy at 298.15 K (kcal/mol): -1834.418395006
Atomization enthalpy at 298.15 K (kcal/mol): -1845.086675515
Atomization free energy at 298.15 K (kcal/mol): -1693.524426745