Molecule SMILES: CCC(C)(C)NCC#N
Rotational constants A, B, C (GHz): 3.4721, 0.74562, 0.71797
Dipole moment mu (Debye): 4.4847
Isotropic polarizability alpha (Bohr^3): 87.26
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1690.7247
Zero-point vibrational energy (Hartree): 0.203742
Internal energy at 0 K (Hartree): -384.481081
Internal energy at 298.15 K (Hartree): -384.469958
Enthalpy at 298.15 K (Hartree): -384.469014
Free energy at 298.15 K (Hartree): -384.517714
Heat capacity at 298.15 K (cal/mol K): 40.43
Atomization energy at 0 K (kcal/mol): -2122.3188966971
Atomization energy at 298.15 K (kcal/mol): -2135.7802197651
Atomization enthalpy at 298.15 K (kcal/mol): -2148.821111803
Atomization free energy at 298.15 K (kcal/mol): -1968.9494220071