Molecule SMILES: c1c2c([nH]n1)COCC2
Rotational constants A, B, C (GHz): 3.57249, 1.50772, 1.09997
Dipole moment mu (Debye): 1.6117
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1056.32
Zero-point vibrational energy (Hartree): 0.140569
Internal energy at 0 K (Hartree): -418.031337
Internal energy at 298.15 K (Hartree): -418.024432
Enthalpy at 298.15 K (Hartree): -418.023488
Free energy at 298.15 K (Hartree): -418.062646
Heat capacity at 298.15 K (cal/mol K): 27.195
Atomization energy at 0 K (kcal/mol): -1704.4524959801
Atomization energy at 298.15 K (kcal/mol): -1715.228708037
Atomization enthalpy at 298.15 K (kcal/mol): -1724.711624045
Atomization free energy at 298.15 K (kcal/mol): -1587.599025018