Molecule SMILES: CCC(C#N)C1CCC1
Rotational constants A, B, C (GHz): 2.51442, 1.07105, 0.7947
Dipole moment mu (Debye): 3.9789
Isotropic polarizability alpha (Bohr^3): 86.73
HOMO energy (Hartree): -0.2994
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 1495.1527
Zero-point vibrational energy (Hartree): 0.194288
Internal energy at 0 K (Hartree): -367.229096
Internal energy at 298.15 K (Hartree): -367.2193
Enthalpy at 298.15 K (Hartree): -367.218356
Free energy at 298.15 K (Hartree): -367.264307
Heat capacity at 298.15 K (cal/mol K): 35.807
Atomization energy at 0 K (kcal/mol): -2113.14283259
Atomization energy at 298.15 K (kcal/mol): -2126.548934866
Atomization enthalpy at 298.15 K (kcal/mol): -2138.996830899
Atomization free energy at 298.15 K (kcal/mol): -1965.874627907