Molecule SMILES: CCc1cn[nH]c1C
Rotational constants A, B, C (GHz): 3.06283, 1.78144, 1.23535
Dipole moment mu (Debye): 2.62
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1016.6003
Zero-point vibrational energy (Hartree): 0.155018
Internal energy at 0 K (Hartree): -344.021458
Internal energy at 298.15 K (Hartree): -344.013026
Enthalpy at 298.15 K (Hartree): -344.012082
Free energy at 298.15 K (Hartree): -344.055162
Heat capacity at 298.15 K (cal/mol K): 30.106
Atomization energy at 0 K (kcal/mol): -1738.434618366
Atomization energy at 298.15 K (kcal/mol): -1749.1411769241
Atomization enthalpy at 298.15 K (kcal/mol): -1759.217716446
Atomization free energy at 298.15 K (kcal/mol): -1619.0962117641