Molecule SMILES: CCCN1CC1CC#N
Rotational constants A, B, C (GHz): 2.34845, 0.91657, 0.7126
Dipole moment mu (Debye): 4.0433
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1632.9374
Zero-point vibrational energy (Hartree): 0.18155
Internal energy at 0 K (Hartree): -383.258395
Internal energy at 298.15 K (Hartree): -383.248342
Enthalpy at 298.15 K (Hartree): -383.247397
Free energy at 298.15 K (Hartree): -383.294622
Heat capacity at 298.15 K (cal/mol K): 35.845
Atomization energy at 0 K (kcal/mol): -1982.924047437
Atomization energy at 298.15 K (kcal/mol): -1995.279699647
Atomization enthalpy at 298.15 K (kcal/mol): -2007.133972166
Atomization free energy at 298.15 K (kcal/mol): -1842.670765865