Molecule SMILES: Cc1c2n(cn1)CCC2
Rotational constants A, B, C (GHz): 3.14358, 1.53171, 1.06389
Dipole moment mu (Debye): 3.9758
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): 0.0419
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1139.7894
Zero-point vibrational energy (Hartree): 0.162811
Internal energy at 0 K (Hartree): -382.130848
Internal energy at 298.15 K (Hartree): -382.122959
Enthalpy at 298.15 K (Hartree): -382.122015
Free energy at 298.15 K (Hartree): -382.163522
Heat capacity at 298.15 K (cal/mol K): 29.77
Atomization energy at 0 K (kcal/mol): -1903.2297769281
Atomization energy at 298.15 K (kcal/mol): -1915.1662531261
Atomization enthalpy at 298.15 K (kcal/mol): -1925.835161144
Atomization free energy at 298.15 K (kcal/mol): -1774.1179176511