Molecule SMILES: CCc1cn[nH]c1CC
Rotational constants A, B, C (GHz): 2.00089, 1.39384, 0.91402
Dipole moment mu (Debye): 2.6228
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1363.1527
Zero-point vibrational energy (Hartree): 0.183744
Internal energy at 0 K (Hartree): -383.308938
Internal energy at 298.15 K (Hartree): -383.299269
Enthalpy at 298.15 K (Hartree): -383.298325
Free energy at 298.15 K (Hartree): -383.344991
Heat capacity at 298.15 K (cal/mol K): 34.883
Atomization energy at 0 K (kcal/mol): -2014.6402348241
Atomization energy at 298.15 K (kcal/mol): -2027.2368504901
Atomization enthalpy at 298.15 K (kcal/mol): -2039.091750518
Atomization free energy at 298.15 K (kcal/mol): -1874.2777666861