Molecule SMILES: CC1(NC1C#N)C1CN1
Rotational constants A, B, C (GHz): 3.81498, 1.02536, 0.92558
Dipole moment mu (Debye): 4.0972
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1279.3593
Zero-point vibrational energy (Hartree): 0.147556
Internal energy at 0 K (Hartree): -398.086111
Internal energy at 298.15 K (Hartree): -398.077242
Enthalpy at 298.15 K (Hartree): -398.076298
Free energy at 298.15 K (Hartree): -398.119744
Heat capacity at 298.15 K (cal/mol K): 32.853
Atomization energy at 0 K (kcal/mol): -1726.552735451
Atomization energy at 298.15 K (kcal/mol): -1736.9850725761
Atomization enthalpy at 298.15 K (kcal/mol): -1747.060984589
Atomization free energy at 298.15 K (kcal/mol): -1604.4200312721