Molecule SMILES: CCc1nnn(n1)CC
Rotational constants A, B, C (GHz): 3.74856, 0.9615, 0.86293
Dipole moment mu (Debye): 2.6351
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1435.3004
Zero-point vibrational energy (Hartree): 0.159972
Internal energy at 0 K (Hartree): -415.395802
Internal energy at 298.15 K (Hartree): -415.386561
Enthalpy at 298.15 K (Hartree): -415.385617
Free energy at 298.15 K (Hartree): -415.431462
Heat capacity at 298.15 K (cal/mol K): 32.287
Atomization energy at 0 K (kcal/mol): -1771.939833912
Atomization energy at 298.15 K (kcal/mol): -1783.026662924
Atomization enthalpy at 298.15 K (kcal/mol): -1793.695570942
Atomization free energy at 298.15 K (kcal/mol): -1644.085502671