Molecule SMILES: Cc1ncc(cn1)C=O
Rotational constants A, B, C (GHz): 5.2877, 1.03194, 0.86804
Dipole moment mu (Debye): 1.9144
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0797
HOMO-LUMO gap (Hartree): 0.1806
Electronic spatial extent r2 (Bohr^2): 1269.4332
Zero-point vibrational energy (Hartree): 0.113094
Internal energy at 0 K (Hartree): -416.880646
Internal energy at 298.15 K (Hartree): -416.872636
Enthalpy at 298.15 K (Hartree): -416.871691
Free energy at 298.15 K (Hartree): -416.91433
Heat capacity at 298.15 K (cal/mol K): 28.178
Atomization energy at 0 K (kcal/mol): -1610.2351571751
Atomization energy at 298.15 K (kcal/mol): -1618.5408662991
Atomization enthalpy at 298.15 K (kcal/mol): -1626.837162788
Atomization free energy at 298.15 K (kcal/mol): -1508.24298186