Molecule SMILES: CCC(C)(C)CCC#N
Rotational constants A, B, C (GHz): 3.52033, 0.70637, 0.68497
Dipole moment mu (Debye): 4.3596
Isotropic polarizability alpha (Bohr^3): 90.31
HOMO energy (Hartree): -0.3072
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.3476
Electronic spatial extent r2 (Bohr^2): 1766.1475
Zero-point vibrational energy (Hartree): 0.215318
Internal energy at 0 K (Hartree): -368.445246
Internal energy at 298.15 K (Hartree): -368.434013
Enthalpy at 298.15 K (Hartree): -368.433069
Free energy at 298.15 K (Hartree): -368.481975
Heat capacity at 298.15 K (cal/mol K): 40.966
Atomization energy at 0 K (kcal/mol): -2248.4362830261
Atomization energy at 298.15 K (kcal/mol): -2262.7177603571
Atomization enthalpy at 298.15 K (kcal/mol): -2276.3516484
Atomization free energy at 298.15 K (kcal/mol): -2088.749675233