Molecule SMILES: C1COCCC=C1
Rotational constants A, B, C (GHz): 3.36273, 3.28831, 1.81274
Dipole moment mu (Debye): 0.9605
Isotropic polarizability alpha (Bohr^3): 65.78
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 722.748
Zero-point vibrational energy (Hartree): 0.150653
Internal energy at 0 K (Hartree): -309.720734
Internal energy at 298.15 K (Hartree): -309.714274
Enthalpy at 298.15 K (Hartree): -309.713329
Free energy at 298.15 K (Hartree): -309.75101
Heat capacity at 298.15 K (cal/mol K): 24.77
Atomization energy at 0 K (kcal/mol): -1614.450762637
Atomization energy at 298.15 K (kcal/mol): -1625.506216199
Atomization enthalpy at 298.15 K (kcal/mol): -1634.989759716
Atomization free energy at 298.15 K (kcal/mol): -1502.4485637541