Molecule SMILES: OCC12C3CN=C1OC23
Rotational constants A, B, C (GHz): 3.08459, 1.49595, 1.3454
Dipole moment mu (Debye): 4.8309
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.1595
Electronic spatial extent r2 (Bohr^2): 991.7003
Zero-point vibrational energy (Hartree): 0.122489
Internal energy at 0 K (Hartree): -437.731858
Internal energy at 298.15 K (Hartree): -437.724089
Enthalpy at 298.15 K (Hartree): -437.723145
Free energy at 298.15 K (Hartree): -437.764295
Heat capacity at 298.15 K (cal/mol K): 29.45
Atomization energy at 0 K (kcal/mol): -1528.797666664
Atomization energy at 298.15 K (kcal/mol): -1538.1431582011
Atomization enthalpy at 298.15 K (kcal/mol): -1547.033078204
Atomization free energy at 298.15 K (kcal/mol): -1419.389589987