Molecule SMILES: CCC(O)C1(C)CO1
Rotational constants A, B, C (GHz): 3.45933, 1.45376, 1.17033
Dipole moment mu (Debye): 1.7344
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3458
Electronic spatial extent r2 (Bohr^2): 1096.7741
Zero-point vibrational energy (Hartree): 0.175207
Internal energy at 0 K (Hartree): -386.128895
Internal energy at 298.15 K (Hartree): -386.119787
Enthalpy at 298.15 K (Hartree): -386.118842
Free energy at 298.15 K (Hartree): -386.162302
Heat capacity at 298.15 K (cal/mol K): 34.071
Atomization energy at 0 K (kcal/mol): -1829.7089399611
Atomization energy at 298.15 K (kcal/mol): -1841.768407923
Atomization enthalpy at 298.15 K (kcal/mol): -1853.030311946
Atomization free energy at 298.15 K (kcal/mol): -1696.917367908