Molecule SMILES: C1C2C=CCC3OC2C13
Rotational constants A, B, C (GHz): 2.44428, 2.20465, 1.74199
Dipole moment mu (Debye): 1.5843
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 886.0061
Zero-point vibrational energy (Hartree): 0.162755
Internal energy at 0 K (Hartree): -385.862248
Internal energy at 298.15 K (Hartree): -385.855796
Enthalpy at 298.15 K (Hartree): -385.854852
Free energy at 298.15 K (Hartree): -385.892622
Heat capacity at 298.15 K (cal/mol K): 27.634
Atomization energy at 0 K (kcal/mol): -1895.5559693671
Atomization energy at 298.15 K (kcal/mol): -1908.3948035071
Atomization enthalpy at 298.15 K (kcal/mol): -1919.063711525
Atomization free energy at 298.15 K (kcal/mol): -1765.3610295561