Molecule SMILES: CC(N1CC1)C(=O)C#N
Rotational constants A, B, C (GHz): 2.32573, 1.21221, 1.11258
Dipole moment mu (Debye): 4.499
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0851
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 1199.8704
Zero-point vibrational energy (Hartree): 0.133779
Internal energy at 0 K (Hartree): -417.991773
Internal energy at 298.15 K (Hartree): -417.98233
Enthalpy at 298.15 K (Hartree): -417.981386
Free energy at 298.15 K (Hartree): -418.027257
Heat capacity at 298.15 K (cal/mol K): 32.917
Atomization energy at 0 K (kcal/mol): -1679.6257299041
Atomization energy at 298.15 K (kcal/mol): -1688.809324119
Atomization enthalpy at 298.15 K (kcal/mol): -1698.292240127
Atomization free energy at 298.15 K (kcal/mol): -1565.3921090171