Molecule SMILES: O=C1C2CC(C#N)C1N2
Rotational constants A, B, C (GHz): 2.81093, 1.49286, 1.23502
Dipole moment mu (Debye): 4.6297
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1010.329
Zero-point vibrational energy (Hartree): 0.114879
Internal energy at 0 K (Hartree): -416.803787
Internal energy at 298.15 K (Hartree): -416.796679
Enthalpy at 298.15 K (Hartree): -416.795734
Free energy at 298.15 K (Hartree): -416.835641
Heat capacity at 298.15 K (cal/mol K): 27.12
Atomization energy at 0 K (kcal/mol): -1562.0054429441
Atomization energy at 298.15 K (kcal/mol): -1570.8771651861
Atomization enthalpy at 298.15 K (kcal/mol): -1579.173461675
Atomization free energy at 298.15 K (kcal/mol): -1458.8649261591