Molecule SMILES: CCc1cnn(c1)CC
Rotational constants A, B, C (GHz): 4.80397, 0.83088, 0.77801
Dipole moment mu (Debye): 2.16
Isotropic polarizability alpha (Bohr^3): 87.14
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1582.6743
Zero-point vibrational energy (Hartree): 0.18346
Internal energy at 0 K (Hartree): -383.306018
Internal energy at 298.15 K (Hartree): -383.296414
Enthalpy at 298.15 K (Hartree): -383.29547
Free energy at 298.15 K (Hartree): -383.342187
Heat capacity at 298.15 K (cal/mol K): 34.406
Atomization energy at 0 K (kcal/mol): -2012.807908544
Atomization energy at 298.15 K (kcal/mol): -2025.4453122951
Atomization enthalpy at 298.15 K (kcal/mol): -2037.300212323
Atomization free energy at 298.15 K (kcal/mol): -1872.5182314501