Molecule SMILES: CCC1OCOCC1=O
Rotational constants A, B, C (GHz): 2.50332, 1.37821, 0.93701
Dipole moment mu (Debye): 1.8828
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1256.5836
Zero-point vibrational energy (Hartree): 0.158675
Internal energy at 0 K (Hartree): -460.178759
Internal energy at 298.15 K (Hartree): -460.169895
Enthalpy at 298.15 K (Hartree): -460.168951
Free energy at 298.15 K (Hartree): -460.21295
Heat capacity at 298.15 K (cal/mol K): 32.393
Atomization energy at 0 K (kcal/mol): -1820.8177649401
Atomization energy at 298.15 K (kcal/mol): -1832.1417923541
Atomization enthalpy at 298.15 K (kcal/mol): -1842.810700372
Atomization free energy at 298.15 K (kcal/mol): -1692.5059796381