Molecule SMILES: O=C1C2CC3N1C23C#N
Rotational constants A, B, C (GHz): 3.1431, 1.49487, 1.25183
Dipole moment mu (Debye): 4.8046
Isotropic polarizability alpha (Bohr^3): 68.13
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 971.3531
Zero-point vibrational energy (Hartree): 0.09009
Internal energy at 0 K (Hartree): -415.571237
Internal energy at 298.15 K (Hartree): -415.564494
Enthalpy at 298.15 K (Hartree): -415.56355
Free energy at 298.15 K (Hartree): -415.60266
Heat capacity at 298.15 K (cal/mol K): 25.575
Atomization energy at 0 K (kcal/mol): -1416.420844908
Atomization energy at 298.15 K (kcal/mol): -1423.7445024471
Atomization enthalpy at 298.15 K (kcal/mol): -1430.855434435
Atomization free energy at 298.15 K (kcal/mol): -1326.3808335161