Molecule SMILES: CC(O)CC1(O)CCC1
Rotational constants A, B, C (GHz): 2.90869, 1.01095, 0.96342
Dipole moment mu (Debye): 2.3653
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1391.7457
Zero-point vibrational energy (Hartree): 0.204464
Internal energy at 0 K (Hartree): -425.420139
Internal energy at 298.15 K (Hartree): -425.410163
Enthalpy at 298.15 K (Hartree): -425.409219
Free energy at 298.15 K (Hartree): -425.454883
Heat capacity at 298.15 K (cal/mol K): 38.402
Atomization energy at 0 K (kcal/mol): -2108.2765002951
Atomization energy at 298.15 K (kcal/mol): -2122.457576186
Atomization enthalpy at 298.15 K (kcal/mol): -2135.498468224
Atomization free energy at 298.15 K (kcal/mol): -1953.8258275981