Molecule SMILES: CCC(C)C1=CON=N1
Rotational constants A, B, C (GHz): 3.6654, 0.98335, 0.82795
Dipole moment mu (Debye): 3.6986
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1407.0657
Zero-point vibrational energy (Hartree): 0.15832
Internal energy at 0 K (Hartree): -419.197243
Internal energy at 298.15 K (Hartree): -419.188185
Enthalpy at 298.15 K (Hartree): -419.18724
Free energy at 298.15 K (Hartree): -419.231774
Heat capacity at 298.15 K (cal/mol K): 32.953
Atomization energy at 0 K (kcal/mol): -1808.2173842201
Atomization energy at 298.15 K (kcal/mol): -1819.4196748881
Atomization enthalpy at 298.15 K (kcal/mol): -1830.087955397
Atomization free energy at 298.15 K (kcal/mol): -1680.014785484