Molecule SMILES: c1ncnc(n1)CC=O
Rotational constants A, B, C (GHz): 4.72878, 0.98689, 0.88019
Dipole moment mu (Debye): 2.0929
Isotropic polarizability alpha (Bohr^3): 70
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0627
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1250.7668
Zero-point vibrational energy (Hartree): 0.102021
Internal energy at 0 K (Hartree): -432.923619
Internal energy at 298.15 K (Hartree): -432.916063
Enthalpy at 298.15 K (Hartree): -432.915119
Free energy at 298.15 K (Hartree): -432.957085
Heat capacity at 298.15 K (cal/mol K): 26.245
Atomization energy at 0 K (kcal/mol): -1488.596930088
Atomization energy at 298.15 K (kcal/mol): -1496.298348045
Atomization enthalpy at 298.15 K (kcal/mol): -1504.002276038
Atomization free energy at 298.15 K (kcal/mol): -1392.8453317781