Molecule SMILES: NC12CC1(OC2=O)C#N
Rotational constants A, B, C (GHz): 2.77926, 1.42403, 1.1835
Dipole moment mu (Debye): 4.4629
Isotropic polarizability alpha (Bohr^3): 65.15
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1025.3269
Zero-point vibrational energy (Hartree): 0.088905
Internal energy at 0 K (Hartree): -452.740502
Internal energy at 298.15 K (Hartree): -452.732724
Enthalpy at 298.15 K (Hartree): -452.73178
Free energy at 298.15 K (Hartree): -452.77288
Heat capacity at 298.15 K (cal/mol K): 28.804
Atomization energy at 0 K (kcal/mol): -1385.96030303
Atomization energy at 298.15 K (kcal/mol): -1392.633861245
Atomization enthalpy at 298.15 K (kcal/mol): -1399.744793233
Atomization free energy at 298.15 K (kcal/mol): -1296.263539061