Molecule SMILES: OCC1CC=CCO1
Rotational constants A, B, C (GHz): 4.26453, 1.495, 1.16356
Dipole moment mu (Debye): 2.2964
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1022.6571
Zero-point vibrational energy (Hartree): 0.154976
Internal energy at 0 K (Hartree): -384.942682
Internal energy at 298.15 K (Hartree): -384.935073
Enthalpy at 298.15 K (Hartree): -384.934129
Free energy at 298.15 K (Hartree): -384.974584
Heat capacity at 298.15 K (cal/mol K): 28.947
Atomization energy at 0 K (kcal/mol): -1713.201226458
Atomization energy at 298.15 K (kcal/mol): -1724.424224923
Atomization enthalpy at 298.15 K (kcal/mol): -1734.500764445
Atomization free energy at 298.15 K (kcal/mol): -1592.836215132