Molecule SMILES: CC1NC1(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.39758, 1.38173, 1.00513
Dipole moment mu (Debye): 4.8996
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1233.4006
Zero-point vibrational energy (Hartree): 0.158855
Internal energy at 0 K (Hartree): -382.047699
Internal energy at 298.15 K (Hartree): -382.038593
Enthalpy at 298.15 K (Hartree): -382.037648
Free energy at 298.15 K (Hartree): -382.081705
Heat capacity at 298.15 K (cal/mol K): 33.857
Atomization energy at 0 K (kcal/mol): -1851.053031087
Atomization energy at 298.15 K (kcal/mol): -1862.225828832
Atomization enthalpy at 298.15 K (kcal/mol): -1872.894109341
Atomization free energy at 298.15 K (kcal/mol): -1722.777013798