Molecule SMILES: c1c([nH]cn1)COC=O
Rotational constants A, B, C (GHz): 4.53369, 0.89526, 0.79833
Dipole moment mu (Debye): 6.207
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1361.5539
Zero-point vibrational energy (Hartree): 0.11373
Internal energy at 0 K (Hartree): -453.993736
Internal energy at 298.15 K (Hartree): -453.98564
Enthalpy at 298.15 K (Hartree): -453.984696
Free energy at 298.15 K (Hartree): -454.028376
Heat capacity at 298.15 K (cal/mol K): 28.087
Atomization energy at 0 K (kcal/mol): -1544.5242972221
Atomization energy at 298.15 K (kcal/mol): -1552.775413063
Atomization enthalpy at 298.15 K (kcal/mol): -1561.072337061
Atomization free energy at 298.15 K (kcal/mol): -1442.8759968391