Molecule SMILES: CC(CN1CC1)C#N
Rotational constants A, B, C (GHz): 4.84953, 1.09663, 0.95356
Dipole moment mu (Debye): 4.0902
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1210.774
Zero-point vibrational energy (Hartree): 0.153481
Internal energy at 0 K (Hartree): -343.969668
Internal energy at 298.15 K (Hartree): -343.961069
Enthalpy at 298.15 K (Hartree): -343.960125
Free energy at 298.15 K (Hartree): -344.003195
Heat capacity at 298.15 K (cal/mol K): 30.826
Atomization energy at 0 K (kcal/mol): -1705.935927256
Atomization energy at 298.15 K (kcal/mol): -1716.5376918111
Atomization enthalpy at 298.15 K (kcal/mol): -1726.614231333
Atomization free energy at 298.15 K (kcal/mol): -1586.486451561