Molecule SMILES: CCC1=CCCOCC1
Rotational constants A, B, C (GHz): 3.05381, 1.05669, 0.85697
Dipole moment mu (Debye): 1.117
Isotropic polarizability alpha (Bohr^3): 88.94
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1440.4992
Zero-point vibrational energy (Hartree): 0.206978
Internal energy at 0 K (Hartree): -388.302027
Internal energy at 298.15 K (Hartree): -388.29275
Enthalpy at 298.15 K (Hartree): -388.291806
Free energy at 298.15 K (Hartree): -388.336264
Heat capacity at 298.15 K (cal/mol K): 35.355
Atomization energy at 0 K (kcal/mol): -2170.8360100501
Atomization energy at 298.15 K (kcal/mol): -2185.4563422411
Atomization enthalpy at 298.15 K (kcal/mol): -2198.497234279
Atomization free energy at 298.15 K (kcal/mol): -2016.3232139621