Molecule SMILES: CCC(O)C1(CC1)C=O
Rotational constants A, B, C (GHz): 2.21878, 1.24773, 1.04529
Dipole moment mu (Debye): 3.1277
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1288.4947
Zero-point vibrational energy (Hartree): 0.180572
Internal energy at 0 K (Hartree): -424.233022
Internal energy at 298.15 K (Hartree): -424.223163
Enthalpy at 298.15 K (Hartree): -424.222218
Free energy at 298.15 K (Hartree): -424.267626
Heat capacity at 298.15 K (cal/mol K): 36.709
Atomization energy at 0 K (kcal/mol): -1991.2015186561
Atomization energy at 298.15 K (kcal/mol): -2003.678907612
Atomization enthalpy at 298.15 K (kcal/mol): -2015.533180131
Atomization free energy at 298.15 K (kcal/mol): -1850.033956471