Molecule SMILES: Cc1cn[nH]c1C(C)C
Rotational constants A, B, C (GHz): 2.3972, 1.29318, 1.03202
Dipole moment mu (Debye): 2.6821
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1282.6525
Zero-point vibrational energy (Hartree): 0.182923
Internal energy at 0 K (Hartree): -383.309935
Internal energy at 298.15 K (Hartree): -383.300056
Enthalpy at 298.15 K (Hartree): -383.299111
Free energy at 298.15 K (Hartree): -383.345853
Heat capacity at 298.15 K (cal/mol K): 35.698
Atomization energy at 0 K (kcal/mol): -2015.2658612971
Atomization energy at 298.15 K (kcal/mol): -2027.7307000731
Atomization enthalpy at 298.15 K (kcal/mol): -2039.584972592
Atomization free energy at 298.15 K (kcal/mol): -1874.818679444