Molecule SMILES: CC(O)C1=CN=NN=N1
Rotational constants A, B, C (GHz): 3.7042, 1.22627, 0.99819
Dipole moment mu (Debye): 3.7913
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): -0.0991
HOMO-LUMO gap (Hartree): 0.1713
Electronic spatial extent r2 (Bohr^2): 1145.6012
Zero-point vibrational energy (Hartree): 0.111041
Internal energy at 0 K (Hartree): -450.068639
Internal energy at 298.15 K (Hartree): -450.060414
Enthalpy at 298.15 K (Hartree): -450.05947
Free energy at 298.15 K (Hartree): -450.102441
Heat capacity at 298.15 K (cal/mol K): 29.473
Atomization energy at 0 K (kcal/mol): -1430.6514940101
Atomization energy at 298.15 K (kcal/mol): -1438.821033681
Atomization enthalpy at 298.15 K (kcal/mol): -1447.117957679
Atomization free energy at 298.15 K (kcal/mol): -1328.1171509191