Molecule SMILES: CCCC(C)C#N
Rotational constants A, B, C (GHz): 5.13399, 1.28518, 1.08638
Dipole moment mu (Debye): 4.1508
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.3125
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.3516
Electronic spatial extent r2 (Bohr^2): 1097.6249
Zero-point vibrational energy (Hartree): 0.159202
Internal energy at 0 K (Hartree): -289.871661
Internal energy at 298.15 K (Hartree): -289.863021
Enthalpy at 298.15 K (Hartree): -289.862077
Free energy at 298.15 K (Hartree): -289.904897
Heat capacity at 298.15 K (cal/mol K): 30.226
Atomization energy at 0 K (kcal/mol): -1696.8878749851
Atomization energy at 298.15 K (kcal/mol): -1707.4639116711
Atomization enthalpy at 298.15 K (kcal/mol): -1717.541078702
Atomization free energy at 298.15 K (kcal/mol): -1580.0055386091