Molecule SMILES: CC1C(O)CC=C1CO
Rotational constants A, B, C (GHz): 2.54378, 1.21811, 0.94043
Dipole moment mu (Debye): 2.2174
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1306.7631
Zero-point vibrational energy (Hartree): 0.18178
Internal energy at 0 K (Hartree): -424.233347
Internal energy at 298.15 K (Hartree): -424.223687
Enthalpy at 298.15 K (Hartree): -424.222742
Free energy at 298.15 K (Hartree): -424.267726
Heat capacity at 298.15 K (cal/mol K): 36.277
Atomization energy at 0 K (kcal/mol): -1991.4054590811
Atomization energy at 298.15 K (kcal/mol): -2004.007722328
Atomization enthalpy at 298.15 K (kcal/mol): -2015.861994847
Atomization free energy at 298.15 K (kcal/mol): -1850.096707371