Molecule SMILES: CC(CC#N)C1CCC1
Rotational constants A, B, C (GHz): 3.75406, 0.82101, 0.71664
Dipole moment mu (Debye): 4.2141
Isotropic polarizability alpha (Bohr^3): 86.93
HOMO energy (Hartree): -0.3005
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.3379
Electronic spatial extent r2 (Bohr^2): 1602.9398
Zero-point vibrational energy (Hartree): 0.194172
Internal energy at 0 K (Hartree): -367.229041
Internal energy at 298.15 K (Hartree): -367.219339
Enthalpy at 298.15 K (Hartree): -367.218395
Free energy at 298.15 K (Hartree): -367.264105
Heat capacity at 298.15 K (cal/mol K): 35.767
Atomization energy at 0 K (kcal/mol): -2113.108319595
Atomization energy at 298.15 K (kcal/mol): -2126.573407717
Atomization enthalpy at 298.15 K (kcal/mol): -2139.02130375
Atomization free energy at 298.15 K (kcal/mol): -1965.747871089