Molecule SMILES: CC(O)C1C(C)C1CO
Rotational constants A, B, C (GHz): 1.72507, 1.50357, 0.94272
Dipole moment mu (Debye): 3.2224
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1349.8023
Zero-point vibrational energy (Hartree): 0.204652
Internal energy at 0 K (Hartree): -425.413216
Internal energy at 298.15 K (Hartree): -425.402785
Enthalpy at 298.15 K (Hartree): -425.401841
Free energy at 298.15 K (Hartree): -425.448194
Heat capacity at 298.15 K (cal/mol K): 39.259
Atomization energy at 0 K (kcal/mol): -2103.932255488
Atomization energy at 298.15 K (kcal/mol): -2117.827814784
Atomization enthalpy at 298.15 K (kcal/mol): -2130.868706822
Atomization free energy at 298.15 K (kcal/mol): -1949.628419897