Molecule SMILES: N=C1NC2=C(CCN2)O1
Rotational constants A, B, C (GHz): 4.60664, 1.27718, 1.01851
Dipole moment mu (Debye): 3.64
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.1754
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1121.0992
Zero-point vibrational energy (Hartree): 0.127533
Internal energy at 0 K (Hartree): -434.071828
Internal energy at 298.15 K (Hartree): -434.064433
Enthalpy at 298.15 K (Hartree): -434.063488
Free energy at 298.15 K (Hartree): -434.103734
Heat capacity at 298.15 K (cal/mol K): 28.434
Atomization energy at 0 K (kcal/mol): -1581.256791555
Atomization energy at 298.15 K (kcal/mol): -1590.8363439491
Atomization enthalpy at 298.15 K (kcal/mol): -1599.725636443
Atomization free energy at 298.15 K (kcal/mol): -1471.155317433