Molecule SMILES: Cc1c(nc[nH]1)C
Rotational constants A, B, C (GHz): 3.51132, 3.36338, 1.75533
Dipole moment mu (Debye): 3.4972
Isotropic polarizability alpha (Bohr^3): 63.54
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 716.3821
Zero-point vibrational energy (Hartree): 0.126183
Internal energy at 0 K (Hartree): -304.752598
Internal energy at 298.15 K (Hartree): -304.745444
Enthalpy at 298.15 K (Hartree): -304.7445
Free energy at 298.15 K (Hartree): -304.783881
Heat capacity at 298.15 K (cal/mol K): 25.475
Atomization energy at 0 K (kcal/mol): -1473.913219488
Atomization energy at 298.15 K (kcal/mol): -1482.7554488071
Atomization enthalpy at 298.15 K (kcal/mol): -1491.053627823
Atomization free energy at 298.15 K (kcal/mol): -1375.5536937741