Molecule SMILES: c1c[nH]nc1C=O
Rotational constants A, B, C (GHz): 8.34064, 2.04399, 1.64167
Dipole moment mu (Debye): 5.3484
Isotropic polarizability alpha (Bohr^3): 54.72
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 685.5186
Zero-point vibrational energy (Hartree): 0.080584
Internal energy at 0 K (Hartree): -339.462492
Internal energy at 298.15 K (Hartree): -339.4569
Enthalpy at 298.15 K (Hartree): -339.455956
Free energy at 298.15 K (Hartree): -339.492037
Heat capacity at 298.15 K (cal/mol K): 19.915
Atomization energy at 0 K (kcal/mol): -1155.878480599
Atomization energy at 298.15 K (kcal/mol): -1162.146040491
Atomization enthalpy at 298.15 K (kcal/mol): -1168.072235487
Atomization free energy at 298.15 K (kcal/mol): -1082.914244115