Molecule SMILES: CCc1c(c(n[nH]1)C)C
Rotational constants A, B, C (GHz): 2.8537, 1.19451, 0.91584
Dipole moment mu (Debye): 2.3386
Isotropic polarizability alpha (Bohr^3): 86.47
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1358.807
Zero-point vibrational energy (Hartree): 0.182406
Internal energy at 0 K (Hartree): -383.31816
Internal energy at 298.15 K (Hartree): -383.307988
Enthalpy at 298.15 K (Hartree): -383.307044
Free energy at 298.15 K (Hartree): -383.353886
Heat capacity at 298.15 K (cal/mol K): 36.281
Atomization energy at 0 K (kcal/mol): -2020.427122822
Atomization energy at 298.15 K (kcal/mol): -2032.7081014611
Atomization enthalpy at 298.15 K (kcal/mol): -2044.563001489
Atomization free energy at 298.15 K (kcal/mol): -1879.8594592411