Molecule SMILES: CC(C#N)C1CC1
Rotational constants A, B, C (GHz): 4.25866, 1.95067, 1.43591
Dipole moment mu (Debye): 4.0273
Isotropic polarizability alpha (Bohr^3): 64.7
HOMO energy (Hartree): -0.3001
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.3366
Electronic spatial extent r2 (Bohr^2): 850.947
Zero-point vibrational energy (Hartree): 0.136666
Internal energy at 0 K (Hartree): -288.648476
Internal energy at 298.15 K (Hartree): -288.64097
Enthalpy at 298.15 K (Hartree): -288.640026
Free energy at 298.15 K (Hartree): -288.680157
Heat capacity at 298.15 K (cal/mol K): 27.095
Atomization energy at 0 K (kcal/mol): -1557.179898734
Atomization energy at 298.15 K (kcal/mol): -1566.690425138
Atomization enthalpy at 298.15 K (kcal/mol): -1575.581600159
Atomization free energy at 298.15 K (kcal/mol): -1452.692747635