Molecule SMILES: CC(C#N)C1NC1C
Rotational constants A, B, C (GHz): 2.89816, 1.53634, 1.14117
Dipole moment mu (Debye): 3.5701
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1082.6172
Zero-point vibrational energy (Hartree): 0.153366
Internal energy at 0 K (Hartree): -343.982458
Internal energy at 298.15 K (Hartree): -343.973586
Enthalpy at 298.15 K (Hartree): -343.972642
Free energy at 298.15 K (Hartree): -344.016285
Heat capacity at 298.15 K (cal/mol K): 31.761
Atomization energy at 0 K (kcal/mol): -1713.961767366
Atomization energy at 298.15 K (kcal/mol): -1724.3922219641
Atomization enthalpy at 298.15 K (kcal/mol): -1734.468761486
Atomization free energy at 298.15 K (kcal/mol): -1594.700544371