Molecule SMILES: CCC(C)(CC#N)C#N
Rotational constants A, B, C (GHz): 2.60261, 1.11536, 0.95986
Dipole moment mu (Debye): 5.9096
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.3262
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.3379
Electronic spatial extent r2 (Bohr^2): 1305.8528
Zero-point vibrational energy (Hartree): 0.157464
Internal energy at 0 K (Hartree): -382.11012
Internal energy at 298.15 K (Hartree): -382.099889
Enthalpy at 298.15 K (Hartree): -382.098945
Free energy at 298.15 K (Hartree): -382.14532
Heat capacity at 298.15 K (cal/mol K): 36.476
Atomization energy at 0 K (kcal/mol): -1890.2227703761
Atomization energy at 298.15 K (kcal/mol): -1900.6896204961
Atomization enthalpy at 298.15 K (kcal/mol): -1911.358528514
Atomization free energy at 298.15 K (kcal/mol): -1762.6959988331