Molecule SMILES: CCC1(C)C(C)C1C#N
Rotational constants A, B, C (GHz): 1.79786, 1.47846, 1.12375
Dipole moment mu (Debye): 4.1904
Isotropic polarizability alpha (Bohr^3): 87.14
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1260.5839
Zero-point vibrational energy (Hartree): 0.192458
Internal energy at 0 K (Hartree): -367.23405
Internal energy at 298.15 K (Hartree): -367.223537
Enthalpy at 298.15 K (Hartree): -367.222593
Free energy at 298.15 K (Hartree): -367.269181
Heat capacity at 298.15 K (cal/mol K): 38.507
Atomization energy at 0 K (kcal/mol): -2116.2515121761
Atomization energy at 298.15 K (kcal/mol): -2129.2076904991
Atomization enthalpy at 298.15 K (kcal/mol): -2141.655586532
Atomization free energy at 298.15 K (kcal/mol): -1968.9331067731