Molecule SMILES: COC1C(O)CC1=O
Rotational constants A, B, C (GHz): 2.50452, 2.14859, 1.27621
Dipole moment mu (Debye): 1.2468
Isotropic polarizability alpha (Bohr^3): 61.58
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 943.8954
Zero-point vibrational energy (Hartree): 0.128125
Internal energy at 0 K (Hartree): -420.860586
Internal energy at 298.15 K (Hartree): -420.85216
Enthalpy at 298.15 K (Hartree): -420.851216
Free energy at 298.15 K (Hartree): -420.894003
Heat capacity at 298.15 K (cal/mol K): 29.898
Atomization energy at 0 K (kcal/mol): -1525.3520147451
Atomization energy at 298.15 K (kcal/mol): -1534.2846053601
Atomization enthalpy at 298.15 K (kcal/mol): -1543.1751528721
Atomization free energy at 298.15 K (kcal/mol): -1419.0526176541