Molecule SMILES: Cn1c(=O)oc(n1)CO
Rotational constants A, B, C (GHz): 3.56118, 1.14844, 0.87876
Dipole moment mu (Debye): 2.1925
Isotropic polarizability alpha (Bohr^3): 64.48
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1250.3812
Zero-point vibrational energy (Hartree): 0.112089
Internal energy at 0 K (Hartree): -491.117124
Internal energy at 298.15 K (Hartree): -491.108328
Enthalpy at 298.15 K (Hartree): -491.107383
Free energy at 298.15 K (Hartree): -491.151268
Heat capacity at 298.15 K (cal/mol K): 30.23
Atomization energy at 0 K (kcal/mol): -1485.275524951
Atomization energy at 298.15 K (kcal/mol): -1493.086756983
Atomization enthalpy at 298.15 K (kcal/mol): -1501.3830534721
Atomization free energy at 298.15 K (kcal/mol): -1383.059956432