Molecule SMILES: Cc1cn(cn1)C(C)C
Rotational constants A, B, C (GHz): 3.98322, 0.93577, 0.91174
Dipole moment mu (Debye): 3.7973
Isotropic polarizability alpha (Bohr^3): 85.72
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1429.7101
Zero-point vibrational energy (Hartree): 0.182569
Internal energy at 0 K (Hartree): -383.325065
Internal energy at 298.15 K (Hartree): -383.315336
Enthalpy at 298.15 K (Hartree): -383.314392
Free energy at 298.15 K (Hartree): -383.361411
Heat capacity at 298.15 K (cal/mol K): 35.367
Atomization energy at 0 K (kcal/mol): -2024.760072467
Atomization energy at 298.15 K (kcal/mol): -2037.319037593
Atomization enthalpy at 298.15 K (kcal/mol): -2049.173937621
Atomization free energy at 298.15 K (kcal/mol): -1884.581464466