Molecule SMILES: CC(C#N)C1NC1(C)C
Rotational constants A, B, C (GHz): 2.37171, 1.12496, 0.93446
Dipole moment mu (Debye): 3.5329
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 1372.4988
Zero-point vibrational energy (Hartree): 0.1809
Internal energy at 0 K (Hartree): -383.276777
Internal energy at 298.15 K (Hartree): -383.266467
Enthalpy at 298.15 K (Hartree): -383.265523
Free energy at 298.15 K (Hartree): -383.31223
Heat capacity at 298.15 K (cal/mol K): 37.663
Atomization energy at 0 K (kcal/mol): -1994.458917875
Atomization energy at 298.15 K (kcal/mol): -2006.653300272
Atomization enthalpy at 298.15 K (kcal/mol): -2018.5082003
Atomization free energy at 298.15 K (kcal/mol): -1853.719944337