Molecule SMILES: CCc1cnc(cn1)C
Rotational constants A, B, C (GHz): 4.6067, 0.98921, 0.87158
Dipole moment mu (Debye): 0.0868
Isotropic polarizability alpha (Bohr^3): 86.9
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1392.126
Zero-point vibrational energy (Hartree): 0.160085
Internal energy at 0 K (Hartree): -382.138621
Internal energy at 298.15 K (Hartree): -382.12973
Enthalpy at 298.15 K (Hartree): -382.128786
Free energy at 298.15 K (Hartree): -382.173232
Heat capacity at 298.15 K (cal/mol K): 32.148
Atomization energy at 0 K (kcal/mol): -1908.107404385
Atomization energy at 298.15 K (kcal/mol): -1919.4151165651
Atomization enthalpy at 298.15 K (kcal/mol): -1930.084024583
Atomization free energy at 298.15 K (kcal/mol): -1780.211030041