Molecule SMILES: OCC1(O)CCC=C1
Rotational constants A, B, C (GHz): 3.88414, 1.5205, 1.42211
Dipole moment mu (Debye): 2.2027
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 954.1057
Zero-point vibrational energy (Hartree): 0.153757
Internal energy at 0 K (Hartree): -384.946468
Internal energy at 298.15 K (Hartree): -384.93832
Enthalpy at 298.15 K (Hartree): -384.937376
Free energy at 298.15 K (Hartree): -384.978981
Heat capacity at 298.15 K (cal/mol K): 30.83
Atomization energy at 0 K (kcal/mol): -1715.576975532
Atomization energy at 298.15 K (kcal/mol): -1726.461746646
Atomization enthalpy at 298.15 K (kcal/mol): -1736.538286168
Atomization free energy at 298.15 K (kcal/mol): -1595.595372205