Molecule SMILES: c1c(n[nH]n1)C=O
Rotational constants A, B, C (GHz): 8.78974, 2.0418, 1.65691
Dipole moment mu (Debye): 2.9175
Isotropic polarizability alpha (Bohr^3): 50.39
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0653
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 666.0163
Zero-point vibrational energy (Hartree): 0.069124
Internal energy at 0 K (Hartree): -355.50199
Internal energy at 298.15 K (Hartree): -355.496567
Enthalpy at 298.15 K (Hartree): -355.495623
Free energy at 298.15 K (Hartree): -355.531479
Heat capacity at 298.15 K (cal/mol K): 18.637
Atomization energy at 0 K (kcal/mol): -1032.059659737
Atomization energy at 298.15 K (kcal/mol): -1037.544088397
Atomization enthalpy at 298.15 K (kcal/mol): -1042.877287388
Atomization free energy at 298.15 K (kcal/mol): -965.437656716