Molecule SMILES: CCCC(O)C1CC1O
Rotational constants A, B, C (GHz): 3.66741, 0.75209, 0.67513
Dipole moment mu (Debye): 2.6615
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1752.6098
Zero-point vibrational energy (Hartree): 0.204218
Internal energy at 0 K (Hartree): -425.41303
Internal energy at 298.15 K (Hartree): -425.402572
Enthalpy at 298.15 K (Hartree): -425.401628
Free energy at 298.15 K (Hartree): -425.448895
Heat capacity at 298.15 K (cal/mol K): 38.909
Atomization energy at 0 K (kcal/mol): -2103.8155388141
Atomization energy at 298.15 K (kcal/mol): -2117.6941553671
Atomization enthalpy at 298.15 K (kcal/mol): -2130.7350474051
Atomization free energy at 298.15 K (kcal/mol): -1950.068303706