Molecule SMILES: CCc1c(noc1N)N
Rotational constants A, B, C (GHz): 1.9386, 1.7241, 0.97668
Dipole moment mu (Debye): 3.7727
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1212.7667
Zero-point vibrational energy (Hartree): 0.14806
Internal energy at 0 K (Hartree): -435.272205
Internal energy at 298.15 K (Hartree): -435.262824
Enthalpy at 298.15 K (Hartree): -435.261879
Free energy at 298.15 K (Hartree): -435.306486
Heat capacity at 298.15 K (cal/mol K): 34.678
Atomization energy at 0 K (kcal/mol): -1706.652542534
Atomization energy at 298.15 K (kcal/mol): -1716.7629675421
Atomization enthalpy at 298.15 K (kcal/mol): -1726.8382520461
Atomization free energy at 298.15 K (kcal/mol): -1584.6704405151