Molecule SMILES: Cn1nc(nn1)C=O
Rotational constants A, B, C (GHz): 7.51774, 1.34345, 1.14807
Dipole moment mu (Debye): 5.4483
Isotropic polarizability alpha (Bohr^3): 59.57
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0713
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 962.5145
Zero-point vibrational energy (Hartree): 0.084221
Internal energy at 0 K (Hartree): -410.831464
Internal energy at 298.15 K (Hartree): -410.82444
Enthalpy at 298.15 K (Hartree): -410.823496
Free energy at 298.15 K (Hartree): -410.863369
Heat capacity at 298.15 K (cal/mol K): 23.506
Atomization energy at 0 K (kcal/mol): -1186.012717797
Atomization energy at 298.15 K (kcal/mol): -1192.269610036
Atomization enthalpy at 298.15 K (kcal/mol): -1198.788173528
Atomization free energy at 298.15 K (kcal/mol): -1104.78607031