Molecule SMILES: C1C2COCCC=CC12
Rotational constants A, B, C (GHz): 2.29705, 1.73684, 1.20539
Dipole moment mu (Debye): 1.1495
Isotropic polarizability alpha (Bohr^3): 84.35
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1104.4995
Zero-point vibrational energy (Hartree): 0.185232
Internal energy at 0 K (Hartree): -387.064412
Internal energy at 298.15 K (Hartree): -387.05644
Enthalpy at 298.15 K (Hartree): -387.055496
Free energy at 298.15 K (Hartree): -387.096744
Heat capacity at 298.15 K (cal/mol K): 31.927
Atomization energy at 0 K (kcal/mol): -2022.0730789291
Atomization energy at 298.15 K (kcal/mol): -2035.735204877
Atomization enthalpy at 298.15 K (kcal/mol): -2047.590104905
Atomization free energy at 298.15 K (kcal/mol): -1879.735839968