Molecule SMILES: Cc1cn(nn1)C=O
Rotational constants A, B, C (GHz): 7.61163, 1.31331, 1.12788
Dipole moment mu (Debye): 5.3285
Isotropic polarizability alpha (Bohr^3): 63.68
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 992.8995
Zero-point vibrational energy (Hartree): 0.095308
Internal energy at 0 K (Hartree): -394.795798
Internal energy at 298.15 K (Hartree): -394.788579
Enthalpy at 298.15 K (Hartree): -394.787635
Free energy at 298.15 K (Hartree): -394.827837
Heat capacity at 298.15 K (cal/mol K): 24.906
Atomization energy at 0 K (kcal/mol): -1312.236153147
Atomization energy at 298.15 K (kcal/mol): -1319.2598613841
Atomization enthalpy at 298.15 K (kcal/mol): -1326.3714208811
Atomization free energy at 298.15 K (kcal/mol): -1224.716217899