Molecule SMILES: CCC1(O)C=CCC1O
Rotational constants A, B, C (GHz): 2.17399, 1.44957, 1.1943
Dipole moment mu (Debye): 1.1604
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1176.9648
Zero-point vibrational energy (Hartree): 0.180876
Internal energy at 0 K (Hartree): -424.233679
Internal energy at 298.15 K (Hartree): -424.223809
Enthalpy at 298.15 K (Hartree): -424.222865
Free energy at 298.15 K (Hartree): -424.268153
Heat capacity at 298.15 K (cal/mol K): 37.157
Atomization energy at 0 K (kcal/mol): -1991.6137920691
Atomization energy at 298.15 K (kcal/mol): -2004.0842784261
Atomization enthalpy at 298.15 K (kcal/mol): -2015.939178454
Atomization free energy at 298.15 K (kcal/mol): -1850.364653714