Molecule SMILES: O=CN1C2CC2C1C#N
Rotational constants A, B, C (GHz): 2.1603, 1.84411, 1.15573
Dipole moment mu (Debye): 6.4297
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1036.5402
Zero-point vibrational energy (Hartree): 0.112733
Internal energy at 0 K (Hartree): -416.794699
Internal energy at 298.15 K (Hartree): -416.78684
Enthalpy at 298.15 K (Hartree): -416.785895
Free energy at 298.15 K (Hartree): -416.827776
Heat capacity at 298.15 K (cal/mol K): 28.431
Atomization energy at 0 K (kcal/mol): -1556.302641152
Atomization energy at 298.15 K (kcal/mol): -1564.703104135
Atomization enthalpy at 298.15 K (kcal/mol): -1572.999400624
Atomization free energy at 298.15 K (kcal/mol): -1453.929567874