Molecule SMILES: O=C1C2N3C1CC23C#N
Rotational constants A, B, C (GHz): 4.6299, 1.23003, 1.12619
Dipole moment mu (Debye): 2.444
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1025.7241
Zero-point vibrational energy (Hartree): 0.089963
Internal energy at 0 K (Hartree): -415.57044
Internal energy at 298.15 K (Hartree): -415.563673
Enthalpy at 298.15 K (Hartree): -415.562729
Free energy at 298.15 K (Hartree): -415.60178
Heat capacity at 298.15 K (cal/mol K): 25.638
Atomization energy at 0 K (kcal/mol): -1415.9207202351
Atomization energy at 298.15 K (kcal/mol): -1423.229317558
Atomization enthalpy at 298.15 K (kcal/mol): -1430.340249546
Atomization free energy at 298.15 K (kcal/mol): -1325.828625596