Molecule SMILES: CCC(CO)C1CC1O
Rotational constants A, B, C (GHz): 1.81024, 1.21797, 0.85374
Dipole moment mu (Debye): 1.7135
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1462.1237
Zero-point vibrational energy (Hartree): 0.204018
Internal energy at 0 K (Hartree): -425.399282
Internal energy at 298.15 K (Hartree): -425.388514
Enthalpy at 298.15 K (Hartree): -425.38757
Free energy at 298.15 K (Hartree): -425.435428
Heat capacity at 298.15 K (cal/mol K): 39.511
Atomization energy at 0 K (kcal/mol): -2095.1885450821
Atomization energy at 298.15 K (kcal/mol): -2108.872633845
Atomization enthalpy at 298.15 K (kcal/mol): -2121.913525883
Atomization free energy at 298.15 K (kcal/mol): -1941.617640003