Molecule SMILES: CC(C)(C)CC(N)C#N
Rotational constants A, B, C (GHz): 2.30167, 1.06928, 0.88945
Dipole moment mu (Debye): 4.5241
Isotropic polarizability alpha (Bohr^3): 85.64
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1441.8085
Zero-point vibrational energy (Hartree): 0.203774
Internal energy at 0 K (Hartree): -384.486629
Internal energy at 298.15 K (Hartree): -384.475501
Enthalpy at 298.15 K (Hartree): -384.474557
Free energy at 298.15 K (Hartree): -384.523104
Heat capacity at 298.15 K (cal/mol K): 41.149
Atomization energy at 0 K (kcal/mol): -2125.8003166291
Atomization energy at 298.15 K (kcal/mol): -2139.2585021521
Atomization enthalpy at 298.15 K (kcal/mol): -2152.29939419
Atomization free energy at 298.15 K (kcal/mol): -1972.3316955171