Molecule SMILES: CCC1(C#N)C(C)N1C
Rotational constants A, B, C (GHz): 1.9666, 1.36037, 1.12596
Dipole moment mu (Debye): 5.0576
Isotropic polarizability alpha (Bohr^3): 84.26
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1255.1701
Zero-point vibrational energy (Hartree): 0.180378
Internal energy at 0 K (Hartree): -383.260021
Internal energy at 298.15 K (Hartree): -383.249552
Enthalpy at 298.15 K (Hartree): -383.248608
Free energy at 298.15 K (Hartree): -383.295121
Heat capacity at 298.15 K (cal/mol K): 37.883
Atomization energy at 0 K (kcal/mol): -1983.944377071
Atomization energy at 298.15 K (kcal/mol): -1996.0389855371
Atomization enthalpy at 298.15 K (kcal/mol): -2007.893885565
Atomization free energy at 298.15 K (kcal/mol): -1842.983892856