Molecule SMILES: CCCc1c[nH]nc1C
Rotational constants A, B, C (GHz): 3.05324, 0.98684, 0.79672
Dipole moment mu (Debye): 1.9298
Isotropic polarizability alpha (Bohr^3): 85.33
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1497.3856
Zero-point vibrational energy (Hartree): 0.183209
Internal energy at 0 K (Hartree): -383.310903
Internal energy at 298.15 K (Hartree): -383.301173
Enthalpy at 298.15 K (Hartree): -383.300229
Free energy at 298.15 K (Hartree): -383.346464
Heat capacity at 298.15 K (cal/mol K): 35.176
Atomization energy at 0 K (kcal/mol): -2015.873290009
Atomization energy at 298.15 K (kcal/mol): -2028.4316276261
Atomization enthalpy at 298.15 K (kcal/mol): -2040.286527654
Atomization free energy at 298.15 K (kcal/mol): -1875.2020874431