Molecule SMILES: CCC1CCN1CC#N
Rotational constants A, B, C (GHz): 2.44544, 1.07213, 0.79857
Dipole moment mu (Debye): 4.5187
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1464.7943
Zero-point vibrational energy (Hartree): 0.182312
Internal energy at 0 K (Hartree): -383.264802
Internal energy at 298.15 K (Hartree): -383.255175
Enthalpy at 298.15 K (Hartree): -383.25423
Free energy at 298.15 K (Hartree): -383.300085
Heat capacity at 298.15 K (cal/mol K): 34.861
Atomization energy at 0 K (kcal/mol): -1986.9444976
Atomization energy at 298.15 K (kcal/mol): -1999.5674686441
Atomization enthalpy at 298.15 K (kcal/mol): -2011.421741163
Atomization free energy at 298.15 K (kcal/mol): -1846.0988475321