Molecule SMILES: Cc1cn(nc1C)C=O
Rotational constants A, B, C (GHz): 3.44872, 1.14493, 0.86881
Dipole moment mu (Debye): 4.7354
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1305.1523
Zero-point vibrational energy (Hartree): 0.135354
Internal energy at 0 K (Hartree): -418.06062
Internal energy at 298.15 K (Hartree): -418.051732
Enthalpy at 298.15 K (Hartree): -418.050788
Free energy at 298.15 K (Hartree): -418.094469
Heat capacity at 298.15 K (cal/mol K): 31.634
Atomization energy at 0 K (kcal/mol): -1722.827842027
Atomization energy at 298.15 K (kcal/mol): -1732.3597037371
Atomization enthalpy at 298.15 K (kcal/mol): -1741.842619745
Atomization free energy at 298.15 K (kcal/mol): -1607.568243925