Molecule SMILES: CC(C#N)N1CC1C
Rotational constants A, B, C (GHz): 2.79964, 1.75636, 1.21318
Dipole moment mu (Debye): 4.1913
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1028.0451
Zero-point vibrational energy (Hartree): 0.152546
Internal energy at 0 K (Hartree): -343.970808
Internal energy at 298.15 K (Hartree): -343.962001
Enthalpy at 298.15 K (Hartree): -343.961057
Free energy at 298.15 K (Hartree): -344.004209
Heat capacity at 298.15 K (cal/mol K): 31.786
Atomization energy at 0 K (kcal/mol): -1706.651287516
Atomization energy at 298.15 K (kcal/mol): -1717.122530199
Atomization enthalpy at 298.15 K (kcal/mol): -1727.199069721
Atomization free energy at 298.15 K (kcal/mol): -1587.122745687