Molecule SMILES: CC1(CN1CC#N)C
Rotational constants A, B, C (GHz): 4.79506, 1.11754, 1.04307
Dipole moment mu (Debye): 4.8364
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1170.9432
Zero-point vibrational energy (Hartree): 0.152057
Internal energy at 0 K (Hartree): -343.97241
Internal energy at 298.15 K (Hartree): -343.963538
Enthalpy at 298.15 K (Hartree): -343.962594
Free energy at 298.15 K (Hartree): -344.005944
Heat capacity at 298.15 K (cal/mol K): 32.155
Atomization energy at 0 K (kcal/mol): -1707.656556934
Atomization energy at 298.15 K (kcal/mol): -1718.0870115321
Atomization enthalpy at 298.15 K (kcal/mol): -1728.163551054
Atomization free energy at 298.15 K (kcal/mol): -1588.2114738021