Molecule SMILES: CC1(COC=O)CO1
Rotational constants A, B, C (GHz): 4.02944, 1.24505, 1.1674
Dipole moment mu (Debye): 4.9007
Isotropic polarizability alpha (Bohr^3): 61.99
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1062.5174
Zero-point vibrational energy (Hartree): 0.128105
Internal energy at 0 K (Hartree): -420.877984
Internal energy at 298.15 K (Hartree): -420.869538
Enthalpy at 298.15 K (Hartree): -420.868594
Free energy at 298.15 K (Hartree): -420.911648
Heat capacity at 298.15 K (cal/mol K): 29.445
Atomization energy at 0 K (kcal/mol): -1536.2694163271
Atomization energy at 298.15 K (kcal/mol): -1545.189456762
Atomization enthalpy at 298.15 K (kcal/mol): -1554.080004274
Atomization free energy at 298.15 K (kcal/mol): -1430.125013959