Molecule SMILES: CCC1OC2COC12
Rotational constants A, B, C (GHz): 4.2239, 1.55758, 1.41699
Dipole moment mu (Debye): 1.0645
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 954.1996
Zero-point vibrational energy (Hartree): 0.153884
Internal energy at 0 K (Hartree): -384.899179
Internal energy at 298.15 K (Hartree): -384.891683
Enthalpy at 298.15 K (Hartree): -384.890739
Free energy at 298.15 K (Hartree): -384.931193
Heat capacity at 298.15 K (cal/mol K): 28.002
Atomization energy at 0 K (kcal/mol): -1685.9027024311
Atomization energy at 298.15 K (kcal/mol): -1697.196609413
Atomization enthalpy at 298.15 K (kcal/mol): -1707.273148935
Atomization free energy at 298.15 K (kcal/mol): -1565.607972113