Molecule SMILES: CCC1=C(CCOC1)C
Rotational constants A, B, C (GHz): 2.28198, 1.34254, 0.92867
Dipole moment mu (Debye): 1.3974
Isotropic polarizability alpha (Bohr^3): 89.29
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1355.5785
Zero-point vibrational energy (Hartree): 0.205817
Internal energy at 0 K (Hartree): -388.310244
Internal energy at 298.15 K (Hartree): -388.300487
Enthalpy at 298.15 K (Hartree): -388.299543
Free energy at 298.15 K (Hartree): -388.344941
Heat capacity at 298.15 K (cal/mol K): 36.449
Atomization energy at 0 K (kcal/mol): -2175.9922515031
Atomization energy at 298.15 K (kcal/mol): -2190.3113793741
Atomization enthalpy at 298.15 K (kcal/mol): -2203.352271412
Atomization free energy at 298.15 K (kcal/mol): -2021.7681095551