Molecule SMILES: CCC1=CCOCC=C1
Rotational constants A, B, C (GHz): 3.39718, 1.08047, 0.91539
Dipole moment mu (Debye): 1.8848
Isotropic polarizability alpha (Bohr^3): 87.38
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1353.2968
Zero-point vibrational energy (Hartree): 0.183558
Internal energy at 0 K (Hartree): -387.091193
Internal energy at 298.15 K (Hartree): -387.08232
Enthalpy at 298.15 K (Hartree): -387.081376
Free energy at 298.15 K (Hartree): -387.124869
Heat capacity at 298.15 K (cal/mol K): 33.749
Atomization energy at 0 K (kcal/mol): -2038.878397458
Atomization energy at 298.15 K (kcal/mol): -2051.9751377971
Atomization enthalpy at 298.15 K (kcal/mol): -2063.830037825
Atomization free energy at 298.15 K (kcal/mol): -1897.384530593