Molecule SMILES: CC1N(C)C1(CN)C#N
Rotational constants A, B, C (GHz): 2.00412, 1.34902, 1.12953
Dipole moment mu (Debye): 4.4856
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1230.1487
Zero-point vibrational energy (Hartree): 0.169808
Internal energy at 0 K (Hartree): -399.302385
Internal energy at 298.15 K (Hartree): -399.292059
Enthalpy at 298.15 K (Hartree): -399.291115
Free energy at 298.15 K (Hartree): -399.337427
Heat capacity at 298.15 K (cal/mol K): 37.311
Atomization energy at 0 K (kcal/mol): -1861.9239970031
Atomization energy at 298.15 K (kcal/mol): -1873.219159003
Atomization enthalpy at 298.15 K (kcal/mol): -1884.481063026
Atomization free energy at 298.15 K (kcal/mol): -1727.304491233