Molecule SMILES: CCC1C(O)CC1O
Rotational constants A, B, C (GHz): 2.91467, 1.62845, 1.39542
Dipole moment mu (Debye): 2.4605
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1009.1149
Zero-point vibrational energy (Hartree): 0.176556
Internal energy at 0 K (Hartree): -386.12797
Internal energy at 298.15 K (Hartree): -386.119246
Enthalpy at 298.15 K (Hartree): -386.118302
Free energy at 298.15 K (Hartree): -386.161025
Heat capacity at 298.15 K (cal/mol K): 33.108
Atomization energy at 0 K (kcal/mol): -1829.1284941361
Atomization energy at 298.15 K (kcal/mol): -1841.428925554
Atomization enthalpy at 298.15 K (kcal/mol): -1852.6914570861
Atomization free energy at 298.15 K (kcal/mol): -1696.116038915