Molecule SMILES: CC1(O)C=CCC1CO
Rotational constants A, B, C (GHz): 2.23607, 1.37329, 1.05481
Dipole moment mu (Debye): 0.8927
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1225.5885
Zero-point vibrational energy (Hartree): 0.18155
Internal energy at 0 K (Hartree): -424.232684
Internal energy at 298.15 K (Hartree): -424.223145
Enthalpy at 298.15 K (Hartree): -424.222201
Free energy at 298.15 K (Hartree): -424.266585
Heat capacity at 298.15 K (cal/mol K): 36.629
Atomization energy at 0 K (kcal/mol): -1990.9894206141
Atomization energy at 298.15 K (kcal/mol): -2003.6676124501
Atomization enthalpy at 298.15 K (kcal/mol): -2015.522512478
Atomization free energy at 298.15 K (kcal/mol): -1849.3807196021