Molecule SMILES: O=C1C2CC1(NC2)C#N
Rotational constants A, B, C (GHz): 2.6941, 1.60519, 1.2962
Dipole moment mu (Debye): 5.8668
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 985.8832
Zero-point vibrational energy (Hartree): 0.1143
Internal energy at 0 K (Hartree): -416.799193
Internal energy at 298.15 K (Hartree): -416.791929
Enthalpy at 298.15 K (Hartree): -416.790985
Free energy at 298.15 K (Hartree): -416.830939
Heat capacity at 298.15 K (cal/mol K): 27.832
Atomization energy at 0 K (kcal/mol): -1559.122666598
Atomization energy at 298.15 K (kcal/mol): -1567.896497436
Atomization enthalpy at 298.15 K (kcal/mol): -1576.193421434
Atomization free energy at 298.15 K (kcal/mol): -1455.914378841