Molecule SMILES: Cc1ncn(n1)C=O
Rotational constants A, B, C (GHz): 5.46922, 1.49036, 1.17976
Dipole moment mu (Debye): 2.517
Isotropic polarizability alpha (Bohr^3): 63.28
HOMO energy (Hartree): -0.2809
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 953.1919
Zero-point vibrational energy (Hartree): 0.096346
Internal energy at 0 K (Hartree): -394.826265
Internal energy at 298.15 K (Hartree): -394.819268
Enthalpy at 298.15 K (Hartree): -394.818324
Free energy at 298.15 K (Hartree): -394.857854
Heat capacity at 298.15 K (cal/mol K): 24.42
Atomization energy at 0 K (kcal/mol): -1331.35446985
Atomization energy at 298.15 K (kcal/mol): -1338.517485085
Atomization enthalpy at 298.15 K (kcal/mol): -1345.629044582
Atomization free energy at 298.15 K (kcal/mol): -1243.552155552