Molecule SMILES: c1c[nH]c(c1N)OC=O
Rotational constants A, B, C (GHz): 3.22047, 1.18323, 0.90667
Dipole moment mu (Debye): 3.2791
Isotropic polarizability alpha (Bohr^3): 69.71
HOMO energy (Hartree): -0.1914
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 1219.0384
Zero-point vibrational energy (Hartree): 0.112794
Internal energy at 0 K (Hartree): -453.986085
Internal energy at 298.15 K (Hartree): -453.977456
Enthalpy at 298.15 K (Hartree): -453.976512
Free energy at 298.15 K (Hartree): -454.019979
Heat capacity at 298.15 K (cal/mol K): 30.989
Atomization energy at 0 K (kcal/mol): -1539.723225863
Atomization energy at 298.15 K (kcal/mol): -1547.639879407
Atomization enthalpy at 298.15 K (kcal/mol): -1555.936803405
Atomization free energy at 298.15 K (kcal/mol): -1437.606803766