Molecule SMILES: CCc1cnnnn1
Rotational constants A, B, C (GHz): 5.03747, 1.54734, 1.30106
Dipole moment mu (Debye): 5.096
Isotropic polarizability alpha (Bohr^3): 65
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0886
HOMO-LUMO gap (Hartree): 0.1654
Electronic spatial extent r2 (Bohr^2): 926.1995
Zero-point vibrational energy (Hartree): 0.106697
Internal energy at 0 K (Hartree): -374.854433
Internal energy at 298.15 K (Hartree): -374.847197
Enthalpy at 298.15 K (Hartree): -374.846253
Free energy at 298.15 K (Hartree): -374.886858
Heat capacity at 298.15 K (cal/mol K): 25.345
Atomization energy at 0 K (kcal/mol): -1336.759204867
Atomization energy at 298.15 K (kcal/mol): -1344.660798195
Atomization enthalpy at 298.15 K (kcal/mol): -1352.365353697
Atomization free energy at 298.15 K (kcal/mol): -1242.7439239601