Molecule SMILES: Cc1c(nccn1)C=O
Rotational constants A, B, C (GHz): 3.05307, 1.55102, 1.03496
Dipole moment mu (Debye): 2.3554
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0837
HOMO-LUMO gap (Hartree): 0.1694
Electronic spatial extent r2 (Bohr^2): 1082.0483
Zero-point vibrational energy (Hartree): 0.113361
Internal energy at 0 K (Hartree): -416.87287
Internal energy at 298.15 K (Hartree): -416.865212
Enthalpy at 298.15 K (Hartree): -416.864267
Free energy at 298.15 K (Hartree): -416.905235
Heat capacity at 298.15 K (cal/mol K): 28.015
Atomization energy at 0 K (kcal/mol): -1605.355647191
Atomization energy at 298.15 K (kcal/mol): -1613.882239483
Atomization enthalpy at 298.15 K (kcal/mol): -1622.178535972
Atomization free energy at 298.15 K (kcal/mol): -1502.535787505