Molecule SMILES: CC1CC(O)C=C1CO
Rotational constants A, B, C (GHz): 2.08947, 1.2621, 0.84856
Dipole moment mu (Debye): 3.266
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1392.9642
Zero-point vibrational energy (Hartree): 0.181626
Internal energy at 0 K (Hartree): -424.233847
Internal energy at 298.15 K (Hartree): -424.224011
Enthalpy at 298.15 K (Hartree): -424.223066
Free energy at 298.15 K (Hartree): -424.268764
Heat capacity at 298.15 K (cal/mol K): 36.479
Atomization energy at 0 K (kcal/mol): -1991.7192135811
Atomization energy at 298.15 K (kcal/mol): -2004.2110352441
Atomization enthalpy at 298.15 K (kcal/mol): -2016.0653077631
Atomization free energy at 298.15 K (kcal/mol): -1850.748061713