Molecule SMILES: CCC1(C)CNC1C#N
Rotational constants A, B, C (GHz): 2.14542, 1.29188, 1.09724
Dipole moment mu (Debye): 4.553
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1252.0834
Zero-point vibrational energy (Hartree): 0.182329
Internal energy at 0 K (Hartree): -383.268937
Internal energy at 298.15 K (Hartree): -383.259248
Enthalpy at 298.15 K (Hartree): -383.258304
Free energy at 298.15 K (Hartree): -383.303233
Heat capacity at 298.15 K (cal/mol K): 36.083
Atomization energy at 0 K (kcal/mol): -1989.539247315
Atomization energy at 298.15 K (kcal/mol): -2002.1233128011
Atomization enthalpy at 298.15 K (kcal/mol): -2013.978212829
Atomization free energy at 298.15 K (kcal/mol): -1848.074245864