Molecule SMILES: CCC(C)C1=CN=CN1
Rotational constants A, B, C (GHz): 3.64241, 0.97346, 0.82761
Dipole moment mu (Debye): 3.8084
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1445.8364
Zero-point vibrational energy (Hartree): 0.183994
Internal energy at 0 K (Hartree): -383.320426
Internal energy at 298.15 K (Hartree): -383.311136
Enthalpy at 298.15 K (Hartree): -383.310192
Free energy at 298.15 K (Hartree): -383.355064
Heat capacity at 298.15 K (cal/mol K): 34.519
Atomization energy at 0 K (kcal/mol): -2021.8490582161
Atomization energy at 298.15 K (kcal/mol): -2034.6834997931
Atomization enthalpy at 298.15 K (kcal/mol): -2046.538399821
Atomization free energy at 298.15 K (kcal/mol): -1880.5986648431