Molecule SMILES: CCC1(O)C2OC2C1O
Rotational constants A, B, C (GHz): 2.34588, 1.51559, 1.28703
Dipole moment mu (Debye): 0.7481
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1081.5729
Zero-point vibrational energy (Hartree): 0.1571
Internal energy at 0 K (Hartree): -460.11846
Internal energy at 298.15 K (Hartree): -460.109388
Enthalpy at 298.15 K (Hartree): -460.108444
Free energy at 298.15 K (Hartree): -460.151815
Heat capacity at 298.15 K (cal/mol K): 34.769
Atomization energy at 0 K (kcal/mol): -1782.9795997491
Atomization energy at 298.15 K (kcal/mol): -1794.173105291
Atomization enthalpy at 298.15 K (kcal/mol): -1804.842013309
Atomization free energy at 298.15 K (kcal/mol): -1654.143216923