Molecule SMILES: CCC1OCCC(C)=C1
Rotational constants A, B, C (GHz): 3.0912, 1.0546, 0.83532
Dipole moment mu (Debye): 1.246
Isotropic polarizability alpha (Bohr^3): 90.02
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1476.7676
Zero-point vibrational energy (Hartree): 0.205691
Internal energy at 0 K (Hartree): -388.314763
Internal energy at 298.15 K (Hartree): -388.305149
Enthalpy at 298.15 K (Hartree): -388.304205
Free energy at 298.15 K (Hartree): -388.349115
Heat capacity at 298.15 K (cal/mol K): 36.373
Atomization energy at 0 K (kcal/mol): -2178.8279646741
Atomization energy at 298.15 K (kcal/mol): -2193.236826332
Atomization enthalpy at 298.15 K (kcal/mol): -2206.27771837
Atomization free energy at 298.15 K (kcal/mol): -2024.387332121