Molecule SMILES: Cc1c[nH]nc1C
Rotational constants A, B, C (GHz): 3.63992, 3.22465, 1.74682
Dipole moment mu (Debye): 1.952
Isotropic polarizability alpha (Bohr^3): 62.78
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 718.0179
Zero-point vibrational energy (Hartree): 0.126214
Internal energy at 0 K (Hartree): -304.734646
Internal energy at 298.15 K (Hartree): -304.727519
Enthalpy at 298.15 K (Hartree): -304.726575
Free energy at 298.15 K (Hartree): -304.76573
Heat capacity at 298.15 K (cal/mol K): 25.519
Atomization energy at 0 K (kcal/mol): -1462.64817792
Atomization energy at 298.15 K (kcal/mol): -1471.507349982
Atomization enthalpy at 298.15 K (kcal/mol): -1479.805528998
Atomization free energy at 298.15 K (kcal/mol): -1364.1637779151