Molecule SMILES: OCC1CC2CCC2=C1
Rotational constants A, B, C (GHz): 4.11275, 0.98537, 0.86738
Dipole moment mu (Debye): 1.5256
Isotropic polarizability alpha (Bohr^3): 86.43
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1382.8799
Zero-point vibrational energy (Hartree): 0.183664
Internal energy at 0 K (Hartree): -387.069347
Internal energy at 298.15 K (Hartree): -387.060859
Enthalpy at 298.15 K (Hartree): -387.059914
Free energy at 298.15 K (Hartree): -387.102565
Heat capacity at 298.15 K (cal/mol K): 32.986
Atomization energy at 0 K (kcal/mol): -2025.169835844
Atomization energy at 298.15 K (kcal/mol): -2038.5081671481
Atomization enthalpy at 298.15 K (kcal/mol): -2050.362439667
Atomization free energy at 298.15 K (kcal/mol): -1883.3885698571