Molecule SMILES: c1c(cn[nH]1)OCC=O
Rotational constants A, B, C (GHz): 7.19871, 0.72696, 0.66304
Dipole moment mu (Debye): 3.0382
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1563.149
Zero-point vibrational energy (Hartree): 0.112418
Internal energy at 0 K (Hartree): -453.947856
Internal energy at 298.15 K (Hartree): -453.939544
Enthalpy at 298.15 K (Hartree): -453.9386
Free energy at 298.15 K (Hartree): -453.982407
Heat capacity at 298.15 K (cal/mol K): 28.829
Atomization energy at 0 K (kcal/mol): -1515.7341843021
Atomization energy at 298.15 K (kcal/mol): -1523.8497581991
Atomization enthalpy at 298.15 K (kcal/mol): -1532.146682197
Atomization free energy at 298.15 K (kcal/mol): -1414.030035618