Molecule SMILES: CCC(C)(C)C#N
Rotational constants A, B, C (GHz): 3.79027, 1.82065, 1.7122
Dipole moment mu (Debye): 4.0456
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.3113
LUMO energy (Hartree): 0.0438
HOMO-LUMO gap (Hartree): 0.3551
Electronic spatial extent r2 (Bohr^2): 852.1125
Zero-point vibrational energy (Hartree): 0.158537
Internal energy at 0 K (Hartree): -289.87152
Internal energy at 298.15 K (Hartree): -289.862881
Enthalpy at 298.15 K (Hartree): -289.861937
Free energy at 298.15 K (Hartree): -289.903922
Heat capacity at 298.15 K (cal/mol K): 31.282
Atomization energy at 0 K (kcal/mol): -1696.799396216
Atomization energy at 298.15 K (kcal/mol): -1707.3760604111
Atomization enthalpy at 298.15 K (kcal/mol): -1717.453227442
Atomization free energy at 298.15 K (kcal/mol): -1579.3937173341