Molecule SMILES: CC(C)CC(C)(N)C#N
Rotational constants A, B, C (GHz): 2.58641, 0.95161, 0.86521
Dipole moment mu (Debye): 2.9252
Isotropic polarizability alpha (Bohr^3): 86.75
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1493.7472
Zero-point vibrational energy (Hartree): 0.204046
Internal energy at 0 K (Hartree): -384.492053
Internal energy at 298.15 K (Hartree): -384.48095
Enthalpy at 298.15 K (Hartree): -384.480006
Free energy at 298.15 K (Hartree): -384.528067
Heat capacity at 298.15 K (cal/mol K): 41.118
Atomization energy at 0 K (kcal/mol): -2129.2039254451
Atomization energy at 298.15 K (kcal/mol): -2142.6777986931
Atomization enthalpy at 298.15 K (kcal/mol): -2155.718690731
Atomization free energy at 298.15 K (kcal/mol): -1975.4460226841