Molecule SMILES: CCC12OC3C1COC23
Rotational constants A, B, C (GHz): 2.97611, 1.47699, 1.30029
Dipole moment mu (Debye): 1.3454
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1061.47
Zero-point vibrational energy (Hartree): 0.159387
Internal energy at 0 K (Hartree): -422.966519
Internal energy at 298.15 K (Hartree): -422.958779
Enthalpy at 298.15 K (Hartree): -422.957835
Free energy at 298.15 K (Hartree): -422.998885
Heat capacity at 298.15 K (cal/mol K): 30.277
Atomization energy at 0 K (kcal/mol): -1824.3111075431
Atomization energy at 298.15 K (kcal/mol): -1836.341082582
Atomization enthalpy at 298.15 K (kcal/mol): -1847.0099906
Atomization free energy at 298.15 K (kcal/mol): -1695.110141988