Molecule SMILES: CC1(CC(N1)C=O)C#N
Rotational constants A, B, C (GHz): 3.47067, 0.955, 0.85158
Dipole moment mu (Debye): 3.7562
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1348.4617
Zero-point vibrational energy (Hartree): 0.134565
Internal energy at 0 K (Hartree): -418.00639
Internal energy at 298.15 K (Hartree): -417.997364
Enthalpy at 298.15 K (Hartree): -417.99642
Free energy at 298.15 K (Hartree): -418.040691
Heat capacity at 298.15 K (cal/mol K): 32.615
Atomization energy at 0 K (kcal/mol): -1688.7980289571
Atomization energy at 298.15 K (kcal/mol): -1698.2432944251
Atomization enthalpy at 298.15 K (kcal/mol): -1707.7262104331
Atomization free energy at 298.15 K (kcal/mol): -1573.822064923