Molecule SMILES: CCC1(CC#N)CC1C
Rotational constants A, B, C (GHz): 2.44858, 1.13509, 0.903
Dipole moment mu (Debye): 4.0925
Isotropic polarizability alpha (Bohr^3): 86.37
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1382.2127
Zero-point vibrational energy (Hartree): 0.192858
Internal energy at 0 K (Hartree): -367.228192
Internal energy at 298.15 K (Hartree): -367.217899
Enthalpy at 298.15 K (Hartree): -367.216954
Free energy at 298.15 K (Hartree): -367.26365
Heat capacity at 298.15 K (cal/mol K): 37.789
Atomization energy at 0 K (kcal/mol): -2112.575564454
Atomization energy at 298.15 K (kcal/mol): -2125.6697947571
Atomization enthalpy at 298.15 K (kcal/mol): -2138.117063281
Atomization free energy at 298.15 K (kcal/mol): -1965.462354494