Molecule SMILES: O=C1NC2CC1C2C#N
Rotational constants A, B, C (GHz): 4.35176, 1.1675, 1.10754
Dipole moment mu (Debye): 3.0912
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1075.1887
Zero-point vibrational energy (Hartree): 0.114935
Internal energy at 0 K (Hartree): -416.826852
Internal energy at 298.15 K (Hartree): -416.819823
Enthalpy at 298.15 K (Hartree): -416.818879
Free energy at 298.15 K (Hartree): -416.858333
Heat capacity at 298.15 K (cal/mol K): 27.34
Atomization energy at 0 K (kcal/mol): -1576.478938029
Atomization energy at 298.15 K (kcal/mol): -1585.4002334821
Atomization enthalpy at 298.15 K (kcal/mol): -1593.69715748
Atomization free energy at 298.15 K (kcal/mol): -1473.1043603871