Molecule SMILES: c1coc(=O)n1C(=N)N
Rotational constants A, B, C (GHz): 2.97919, 1.65201, 1.06449
Dipole moment mu (Debye): 1.5915
Isotropic polarizability alpha (Bohr^3): 65.09
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1034.3482
Zero-point vibrational energy (Hartree): 0.102605
Internal energy at 0 K (Hartree): -470.069588
Internal energy at 298.15 K (Hartree): -470.062106
Enthalpy at 298.15 K (Hartree): -470.061162
Free energy at 298.15 K (Hartree): -470.101705
Heat capacity at 298.15 K (cal/mol K): 28.549
Atomization energy at 0 K (kcal/mol): -1443.517938546
Atomization energy at 298.15 K (kcal/mol): -1451.26516466
Atomization enthalpy at 298.15 K (kcal/mol): -1458.969092653
Atomization free energy at 298.15 K (kcal/mol): -1346.663806923