Molecule SMILES: CC(C)C(C)(C)CC#N
Rotational constants A, B, C (GHz): 2.82423, 0.99667, 0.89998
Dipole moment mu (Debye): 4.1197
Isotropic polarizability alpha (Bohr^3): 89.22
HOMO energy (Hartree): -0.3089
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.3421
Electronic spatial extent r2 (Bohr^2): 1435.0866
Zero-point vibrational energy (Hartree): 0.214995
Internal energy at 0 K (Hartree): -368.444988
Internal energy at 298.15 K (Hartree): -368.433836
Enthalpy at 298.15 K (Hartree): -368.432892
Free energy at 298.15 K (Hartree): -368.480937
Heat capacity at 298.15 K (cal/mol K): 41.541
Atomization energy at 0 K (kcal/mol): -2248.2743857041
Atomization energy at 298.15 K (kcal/mol): -2262.6066912641
Atomization enthalpy at 298.15 K (kcal/mol): -2276.240579307
Atomization free energy at 298.15 K (kcal/mol): -2088.0983208911