Molecule SMILES: CCC(C)N1C=CC=N1
Rotational constants A, B, C (GHz): 3.5905, 1.0018, 0.91032
Dipole moment mu (Debye): 2.3364
Isotropic polarizability alpha (Bohr^3): 84.95
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1387.8754
Zero-point vibrational energy (Hartree): 0.183708
Internal energy at 0 K (Hartree): -383.302628
Internal energy at 298.15 K (Hartree): -383.29339
Enthalpy at 298.15 K (Hartree): -383.292446
Free energy at 298.15 K (Hartree): -383.337938
Heat capacity at 298.15 K (cal/mol K): 34.03
Atomization energy at 0 K (kcal/mol): -2010.6806530341
Atomization energy at 298.15 K (kcal/mol): -2023.5477250791
Atomization enthalpy at 298.15 K (kcal/mol): -2035.402625107
Atomization free energy at 298.15 K (kcal/mol): -1869.851945709