Molecule SMILES: CC(CC1(C)CC1)C#N
Rotational constants A, B, C (GHz): 2.77067, 0.97403, 0.7973
Dipole moment mu (Debye): 4.2082
Isotropic polarizability alpha (Bohr^3): 86.62
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1497.1291
Zero-point vibrational energy (Hartree): 0.193071
Internal energy at 0 K (Hartree): -367.22478
Internal energy at 298.15 K (Hartree): -367.214652
Enthalpy at 298.15 K (Hartree): -367.213707
Free energy at 298.15 K (Hartree): -367.26028
Heat capacity at 298.15 K (cal/mol K): 37.614
Atomization energy at 0 K (kcal/mol): -2110.4345037461
Atomization energy at 298.15 K (kcal/mol): -2123.6322730341
Atomization enthalpy at 298.15 K (kcal/mol): -2136.079541558
Atomization free energy at 298.15 K (kcal/mol): -1963.3476491641