Molecule SMILES: C1CC1CCC#N
Rotational constants A, B, C (GHz): 10.10145, 1.08555, 1.05366
Dipole moment mu (Debye): 4.2133
Isotropic polarizability alpha (Bohr^3): 65.34
HOMO energy (Hartree): -0.2929
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 1090.2489
Zero-point vibrational energy (Hartree): 0.137117
Internal energy at 0 K (Hartree): -288.648179
Internal energy at 298.15 K (Hartree): -288.640754
Enthalpy at 298.15 K (Hartree): -288.639809
Free energy at 298.15 K (Hartree): -288.680231
Heat capacity at 298.15 K (cal/mol K): 26.378
Atomization energy at 0 K (kcal/mol): -1556.993528561
Atomization energy at 298.15 K (kcal/mol): -1566.554883194
Atomization enthalpy at 298.15 K (kcal/mol): -1575.445430706
Atomization free energy at 298.15 K (kcal/mol): -1452.739183301