Molecule SMILES: CC(C=O)N1C=NN=N1
Rotational constants A, B, C (GHz): 3.92529, 1.03692, 1.00227
Dipole moment mu (Debye): 3.6627
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.2845
LUMO energy (Hartree): -0.062
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1190.9276
Zero-point vibrational energy (Hartree): 0.111813
Internal energy at 0 K (Hartree): -450.111603
Internal energy at 298.15 K (Hartree): -450.10331
Enthalpy at 298.15 K (Hartree): -450.102365
Free energy at 298.15 K (Hartree): -450.146096
Heat capacity at 298.15 K (cal/mol K): 28.441
Atomization energy at 0 K (kcal/mol): -1457.611790686
Atomization energy at 298.15 K (kcal/mol): -1465.738659745
Atomization enthalpy at 298.15 K (kcal/mol): -1474.034956234
Atomization free energy at 298.15 K (kcal/mol): -1355.511056314