Molecule SMILES: CC1(O)CCC(O)C1
Rotational constants A, B, C (GHz): 3.18323, 1.65198, 1.49474
Dipole moment mu (Debye): 2.0301
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 953.3183
Zero-point vibrational energy (Hartree): 0.176641
Internal energy at 0 K (Hartree): -386.156035
Internal energy at 298.15 K (Hartree): -386.147406
Enthalpy at 298.15 K (Hartree): -386.146461
Free energy at 298.15 K (Hartree): -386.188908
Heat capacity at 298.15 K (cal/mol K): 33.347
Atomization energy at 0 K (kcal/mol): -1846.739534221
Atomization energy at 298.15 K (kcal/mol): -1859.099578994
Atomization enthalpy at 298.15 K (kcal/mol): -1870.361483017
Atomization free energy at 298.15 K (kcal/mol): -1713.612872362