Molecule SMILES: CCC1(O)CC1(O)CC
Rotational constants A, B, C (GHz): 3.14686, 1.00619, 0.88922
Dipole moment mu (Debye): 1.8322
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1447.0744
Zero-point vibrational energy (Hartree): 0.202002
Internal energy at 0 K (Hartree): -425.418053
Internal energy at 298.15 K (Hartree): -425.406989
Enthalpy at 298.15 K (Hartree): -425.406045
Free energy at 298.15 K (Hartree): -425.453744
Heat capacity at 298.15 K (cal/mol K): 41.358
Atomization energy at 0 K (kcal/mol): -2106.9675165211
Atomization energy at 298.15 K (kcal/mol): -2120.46586262
Atomization enthalpy at 298.15 K (kcal/mol): -2133.506754658
Atomization free energy at 298.15 K (kcal/mol): -1953.111094847