Molecule SMILES: CN1CC1CC#N
Rotational constants A, B, C (GHz): 5.16484, 1.78781, 1.49112
Dipole moment mu (Debye): 4.0632
Isotropic polarizability alpha (Bohr^3): 61.48
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 820.9436
Zero-point vibrational energy (Hartree): 0.124856
Internal energy at 0 K (Hartree): -304.67834
Internal energy at 298.15 K (Hartree): -304.670998
Enthalpy at 298.15 K (Hartree): -304.670054
Free energy at 298.15 K (Hartree): -304.710047
Heat capacity at 298.15 K (cal/mol K): 26.012
Atomization energy at 0 K (kcal/mol): -1427.315656166
Atomization energy at 298.15 K (kcal/mol): -1436.039913793
Atomization enthalpy at 298.15 K (kcal/mol): -1444.338092809
Atomization free energy at 298.15 K (kcal/mol): -1329.222194268