Molecule SMILES: c1c2c([nH]n1)COC2=O
Rotational constants A, B, C (GHz): 3.50667, 1.61503, 1.11353
Dipole moment mu (Debye): 5.1937
Isotropic polarizability alpha (Bohr^3): 64.77
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 979.3521
Zero-point vibrational energy (Hartree): 0.093159
Internal energy at 0 K (Hartree): -452.793891
Internal energy at 298.15 K (Hartree): -452.787571
Enthalpy at 298.15 K (Hartree): -452.786627
Free energy at 298.15 K (Hartree): -452.824746
Heat capacity at 298.15 K (cal/mol K): 24.066
Atomization energy at 0 K (kcal/mol): -1419.462381031
Atomization energy at 298.15 K (kcal/mol): -1427.0508473681
Atomization enthalpy at 298.15 K (kcal/mol): -1434.161779356
Atomization free energy at 298.15 K (kcal/mol): -1328.8099208551