Molecule SMILES: OCC12OCC1CC=C2
Rotational constants A, B, C (GHz): 2.79943, 1.50039, 1.21296
Dipole moment mu (Debye): 2.6415
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1079.6548
Zero-point vibrational energy (Hartree): 0.160428
Internal energy at 0 K (Hartree): -423.015861
Internal energy at 298.15 K (Hartree): -423.007859
Enthalpy at 298.15 K (Hartree): -423.006915
Free energy at 298.15 K (Hartree): -423.048575
Heat capacity at 298.15 K (cal/mol K): 30.913
Atomization energy at 0 K (kcal/mol): -1855.273656621
Atomization energy at 298.15 K (kcal/mol): -1867.139224302
Atomization enthalpy at 298.15 K (kcal/mol): -1877.80813232
Atomization free energy at 298.15 K (kcal/mol): -1726.2910641981