Molecule SMILES: Cc1n[nH]c2n1nnn2
Rotational constants A, B, C (GHz): 3.5101, 1.78549, 1.19226
Dipole moment mu (Debye): 4.7655
Isotropic polarizability alpha (Bohr^3): 64.78
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 941.6753
Zero-point vibrational energy (Hartree): 0.091629
Internal energy at 0 K (Hartree): -445.079639
Internal energy at 298.15 K (Hartree): -445.0728
Enthalpy at 298.15 K (Hartree): -445.071855
Free energy at 298.15 K (Hartree): -445.110954
Heat capacity at 298.15 K (cal/mol K): 25.158
Atomization energy at 0 K (kcal/mol): -1277.021603085
Atomization energy at 298.15 K (kcal/mol): -1284.283137233
Atomization enthalpy at 298.15 K (kcal/mol): -1291.393441712
Atomization free energy at 298.15 K (kcal/mol): -1185.937416717