Molecule SMILES: CCC1=CCC(C1)OC
Rotational constants A, B, C (GHz): 3.95467, 0.82609, 0.73284
Dipole moment mu (Debye): 0.8374
Isotropic polarizability alpha (Bohr^3): 89.37
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1651.4703
Zero-point vibrational energy (Hartree): 0.205128
Internal energy at 0 K (Hartree): -388.303398
Internal energy at 298.15 K (Hartree): -388.293391
Enthalpy at 298.15 K (Hartree): -388.292446
Free energy at 298.15 K (Hartree): -388.338992
Heat capacity at 298.15 K (cal/mol K): 36.6
Atomization energy at 0 K (kcal/mol): -2171.6963248891
Atomization energy at 298.15 K (kcal/mol): -2185.8585755101
Atomization enthalpy at 298.15 K (kcal/mol): -2198.898840039
Atomization free energy at 298.15 K (kcal/mol): -2018.0350585141