Molecule SMILES: CCC(C)NC(=N)C#N
Rotational constants A, B, C (GHz): 2.49354, 0.92854, 0.79174
Dipole moment mu (Debye): 3.2543
Isotropic polarizability alpha (Bohr^3): 83.75
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1529.8707
Zero-point vibrational energy (Hartree): 0.169792
Internal energy at 0 K (Hartree): -399.355999
Internal energy at 298.15 K (Hartree): -399.345449
Enthalpy at 298.15 K (Hartree): -399.344505
Free energy at 298.15 K (Hartree): -399.392206
Heat capacity at 298.15 K (cal/mol K): 37.501
Atomization energy at 0 K (kcal/mol): -1895.567264529
Atomization energy at 298.15 K (kcal/mol): -1906.721864513
Atomization enthalpy at 298.15 K (kcal/mol): -1917.983768536
Atomization free energy at 298.15 K (kcal/mol): -1761.678806744