Molecule SMILES: CC1CCOCC=C1
Rotational constants A, B, C (GHz): 3.33368, 1.72587, 1.22168
Dipole moment mu (Debye): 1.2413
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1031.9665
Zero-point vibrational energy (Hartree): 0.178386
Internal energy at 0 K (Hartree): -349.007423
Internal energy at 298.15 K (Hartree): -348.999494
Enthalpy at 298.15 K (Hartree): -348.99855
Free energy at 298.15 K (Hartree): -349.039913
Heat capacity at 298.15 K (cal/mol K): 30.363
Atomization energy at 0 K (kcal/mol): -1890.1600194761
Atomization energy at 298.15 K (kcal/mol): -1902.9599480581
Atomization enthalpy at 298.15 K (kcal/mol): -1914.22247959
Atomization free energy at 298.15 K (kcal/mol): -1757.0490453421