Molecule SMILES: CCc1c[nH]nc1C
Rotational constants A, B, C (GHz): 3.12534, 1.78799, 1.2477
Dipole moment mu (Debye): 1.9387
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1007.6891
Zero-point vibrational energy (Hartree): 0.154852
Internal energy at 0 K (Hartree): -344.022064
Internal energy at 298.15 K (Hartree): -344.013682
Enthalpy at 298.15 K (Hartree): -344.012737
Free energy at 298.15 K (Hartree): -344.055458
Heat capacity at 298.15 K (cal/mol K): 30.289
Atomization energy at 0 K (kcal/mol): -1738.81488882
Atomization energy at 298.15 K (kcal/mol): -1749.5528228281
Atomization enthalpy at 298.15 K (kcal/mol): -1759.628734841
Atomization free energy at 298.15 K (kcal/mol): -1619.281954428