Molecule SMILES: CC(C)C1NC1C#N
Rotational constants A, B, C (GHz): 3.10458, 1.46879, 1.18121
Dipole moment mu (Debye): 4.6169
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1071.2352
Zero-point vibrational energy (Hartree): 0.153285
Internal energy at 0 K (Hartree): -343.980048
Internal energy at 298.15 K (Hartree): -343.971324
Enthalpy at 298.15 K (Hartree): -343.97038
Free energy at 298.15 K (Hartree): -344.013451
Heat capacity at 298.15 K (cal/mol K): 31.634
Atomization energy at 0 K (kcal/mol): -1712.449470676
Atomization energy at 298.15 K (kcal/mol): -1722.972796606
Atomization enthalpy at 298.15 K (kcal/mol): -1733.049336128
Atomization free energy at 298.15 K (kcal/mol): -1592.922183865