Molecule SMILES: c1cn(nn1)C=O
Rotational constants A, B, C (GHz): 8.62562, 2.20695, 1.75732
Dipole moment mu (Debye): 5.1595
Isotropic polarizability alpha (Bohr^3): 50.77
HOMO energy (Hartree): -0.2803
LUMO energy (Hartree): -0.074
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 637.6405
Zero-point vibrational energy (Hartree): 0.06787
Internal energy at 0 K (Hartree): -355.497878
Internal energy at 298.15 K (Hartree): -355.492468
Enthalpy at 298.15 K (Hartree): -355.491524
Free energy at 298.15 K (Hartree): -355.527272
Heat capacity at 298.15 K (cal/mol K): 18.768
Atomization energy at 0 K (kcal/mol): -1029.479342729
Atomization energy at 298.15 K (kcal/mol): -1034.971929006
Atomization enthalpy at 298.15 K (kcal/mol): -1040.305127997
Atomization free energy at 298.15 K (kcal/mol): -962.797726353