Molecule SMILES: CCCc1cn(cn1)C
Rotational constants A, B, C (GHz): 5.46192, 0.74654, 0.69585
Dipole moment mu (Debye): 3.6026
Isotropic polarizability alpha (Bohr^3): 87.22
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1711.4186
Zero-point vibrational energy (Hartree): 0.183391
Internal energy at 0 K (Hartree): -383.320884
Internal energy at 298.15 K (Hartree): -383.311212
Enthalpy at 298.15 K (Hartree): -383.310268
Free energy at 298.15 K (Hartree): -383.356423
Heat capacity at 298.15 K (cal/mol K): 34.531
Atomization energy at 0 K (kcal/mol): -2022.136457338
Atomization energy at 298.15 K (kcal/mol): -2034.7311904771
Atomization enthalpy at 298.15 K (kcal/mol): -2046.586090505
Atomization free energy at 298.15 K (kcal/mol): -1881.4514495741