Molecule SMILES: Cc1cnn(n1)C
Rotational constants A, B, C (GHz): 6.96095, 2.15439, 1.67999
Dipole moment mu (Debye): 0.3156
Isotropic polarizability alpha (Bohr^3): 60.25
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 740.5243
Zero-point vibrational energy (Hartree): 0.114649
Internal energy at 0 K (Hartree): -320.773768
Internal energy at 298.15 K (Hartree): -320.766719
Enthalpy at 298.15 K (Hartree): -320.765775
Free energy at 298.15 K (Hartree): -320.805975
Heat capacity at 298.15 K (cal/mol K): 23.628
Atomization energy at 0 K (kcal/mol): -1338.593413674
Atomization energy at 298.15 K (kcal/mol): -1346.612351185
Atomization enthalpy at 298.15 K (kcal/mol): -1354.317534196
Atomization free energy at 298.15 K (kcal/mol): -1247.191080243