Molecule SMILES: CC(C)(C)NCC#N
Rotational constants A, B, C (GHz): 4.02735, 1.00871, 0.99054
Dipole moment mu (Debye): 4.4367
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1278.0444
Zero-point vibrational energy (Hartree): 0.175079
Internal energy at 0 K (Hartree): -345.195733
Internal energy at 298.15 K (Hartree): -345.185965
Enthalpy at 298.15 K (Hartree): -345.185021
Free energy at 298.15 K (Hartree): -345.23028
Heat capacity at 298.15 K (cal/mol K): 35.563
Atomization energy at 0 K (kcal/mol): -1847.451129427
Atomization energy at 298.15 K (kcal/mol): -1859.0964414491
Atomization enthalpy at 298.15 K (kcal/mol): -1870.358972981
Atomization free energy at 298.15 K (kcal/mol): -1715.27075114