Molecule SMILES: c1c(onc1N)CC=O
Rotational constants A, B, C (GHz): 4.91868, 0.83614, 0.77776
Dipole moment mu (Debye): 3.4009
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1421.0555
Zero-point vibrational energy (Hartree): 0.111986
Internal energy at 0 K (Hartree): -453.949928
Internal energy at 298.15 K (Hartree): -453.941488
Enthalpy at 298.15 K (Hartree): -453.940544
Free energy at 298.15 K (Hartree): -453.984438
Heat capacity at 298.15 K (cal/mol K): 30.061
Atomization energy at 0 K (kcal/mol): -1517.03438295
Atomization energy at 298.15 K (kcal/mol): -1525.069635695
Atomization enthalpy at 298.15 K (kcal/mol): -1533.366559693
Atomization free energy at 298.15 K (kcal/mol): -1415.304506397