Molecule SMILES: CCCN1CCC1C#N
Rotational constants A, B, C (GHz): 2.75768, 0.89979, 0.72088
Dipole moment mu (Debye): 4.4012
Isotropic polarizability alpha (Bohr^3): 84.88
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1614.5355
Zero-point vibrational energy (Hartree): 0.182386
Internal energy at 0 K (Hartree): -383.265714
Internal energy at 298.15 K (Hartree): -383.256006
Enthalpy at 298.15 K (Hartree): -383.255062
Free energy at 298.15 K (Hartree): -383.301084
Heat capacity at 298.15 K (cal/mol K): 34.88
Atomization energy at 0 K (kcal/mol): -1987.516785808
Atomization energy at 298.15 K (kcal/mol): -2000.0889286231
Atomization enthalpy at 298.15 K (kcal/mol): -2011.943828651
Atomization free energy at 298.15 K (kcal/mol): -1846.725729023