Molecule SMILES: CCC(=O)C1CC1CO
Rotational constants A, B, C (GHz): 3.46789, 0.81827, 0.74811
Dipole moment mu (Debye): 1.925
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1608.027
Zero-point vibrational energy (Hartree): 0.180289
Internal energy at 0 K (Hartree): -424.233751
Internal energy at 298.15 K (Hartree): -424.223286
Enthalpy at 298.15 K (Hartree): -424.222342
Free energy at 298.15 K (Hartree): -424.270223
Heat capacity at 298.15 K (cal/mol K): 37.077
Atomization energy at 0 K (kcal/mol): -1991.6589727171
Atomization energy at 298.15 K (kcal/mol): -2003.756091219
Atomization enthalpy at 298.15 K (kcal/mol): -2015.610991247
Atomization free energy at 298.15 K (kcal/mol): -1851.663597344