Molecule SMILES: O=C1CC2(C1)NC2C#N
Rotational constants A, B, C (GHz): 3.68147, 1.02986, 0.89767
Dipole moment mu (Debye): 4.3493
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1246.2082
Zero-point vibrational energy (Hartree): 0.111407
Internal energy at 0 K (Hartree): -416.794321
Internal energy at 298.15 K (Hartree): -416.786284
Enthalpy at 298.15 K (Hartree): -416.785339
Free energy at 298.15 K (Hartree): -416.827708
Heat capacity at 298.15 K (cal/mol K): 29.707
Atomization energy at 0 K (kcal/mol): -1556.0654427501
Atomization energy at 298.15 K (kcal/mol): -1564.354209131
Atomization enthalpy at 298.15 K (kcal/mol): -1572.65050562
Atomization free energy at 298.15 K (kcal/mol): -1453.886897262