Molecule SMILES: CCC1CN1C(C)C#N
Rotational constants A, B, C (GHz): 3.29802, 0.89239, 0.78608
Dipole moment mu (Debye): 4.728
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1527.2141
Zero-point vibrational energy (Hartree): 0.181049
Internal energy at 0 K (Hartree): -383.258202
Internal energy at 298.15 K (Hartree): -383.248037
Enthalpy at 298.15 K (Hartree): -383.247093
Free energy at 298.15 K (Hartree): -383.293792
Heat capacity at 298.15 K (cal/mol K): 36.647
Atomization energy at 0 K (kcal/mol): -1982.8029382
Atomization energy at 298.15 K (kcal/mol): -1995.0883094021
Atomization enthalpy at 298.15 K (kcal/mol): -2006.94320943
Atomization free energy at 298.15 K (kcal/mol): -1842.149933395