Molecule SMILES: CC(C)CCC(C)C#N
Rotational constants A, B, C (GHz): 3.30798, 0.64545, 0.60601
Dipole moment mu (Debye): 4.1625
Isotropic polarizability alpha (Bohr^3): 90.61
HOMO energy (Hartree): -0.3091
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.3485
Electronic spatial extent r2 (Bohr^2): 1953.1026
Zero-point vibrational energy (Hartree): 0.215575
Internal energy at 0 K (Hartree): -368.448531
Internal energy at 298.15 K (Hartree): -368.437234
Enthalpy at 298.15 K (Hartree): -368.43629
Free energy at 298.15 K (Hartree): -368.485765
Heat capacity at 298.15 K (cal/mol K): 40.545
Atomization energy at 0 K (kcal/mol): -2250.4976500911
Atomization energy at 298.15 K (kcal/mol): -2264.7389668461
Atomization enthalpy at 298.15 K (kcal/mol): -2278.372854889
Atomization free energy at 298.15 K (kcal/mol): -2091.1279343431