Molecule SMILES: CCC1(C)CCC1C#N
Rotational constants A, B, C (GHz): 2.10102, 1.28724, 1.09085
Dipole moment mu (Debye): 4.1009
Isotropic polarizability alpha (Bohr^3): 86.26
HOMO energy (Hartree): -0.2951
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1274.7534
Zero-point vibrational energy (Hartree): 0.193697
Internal energy at 0 K (Hartree): -367.232532
Internal energy at 298.15 K (Hartree): -367.222736
Enthalpy at 298.15 K (Hartree): -367.221792
Free energy at 298.15 K (Hartree): -367.266904
Heat capacity at 298.15 K (cal/mol K): 36.859
Atomization energy at 0 K (kcal/mol): -2115.2989535141
Atomization energy at 298.15 K (kcal/mol): -2128.7050557901
Atomization enthalpy at 298.15 K (kcal/mol): -2141.152951823
Atomization free energy at 298.15 K (kcal/mol): -1967.5042687801