Molecule SMILES: CC1(C(C1(C)C)C#N)C
Rotational constants A, B, C (GHz): 1.98683, 1.42135, 1.16521
Dipole moment mu (Debye): 4.3963
Isotropic polarizability alpha (Bohr^3): 87.89
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1229.8864
Zero-point vibrational energy (Hartree): 0.191285
Internal energy at 0 K (Hartree): -367.236042
Internal energy at 298.15 K (Hartree): -367.225251
Enthalpy at 298.15 K (Hartree): -367.224307
Free energy at 298.15 K (Hartree): -367.271072
Heat capacity at 298.15 K (cal/mol K): 39.71
Atomization energy at 0 K (kcal/mol): -2117.501510104
Atomization energy at 298.15 K (kcal/mol): -2130.2832409251
Atomization enthalpy at 298.15 K (kcal/mol): -2142.731136958
Atomization free energy at 298.15 K (kcal/mol): -1970.1197262921