Molecule SMILES: N=C1NC=NC2CC2O1
Rotational constants A, B, C (GHz): 2.96477, 1.70457, 1.16376
Dipole moment mu (Debye): 2.4239
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1016.7403
Zero-point vibrational energy (Hartree): 0.126691
Internal energy at 0 K (Hartree): -434.054821
Internal energy at 298.15 K (Hartree): -434.047551
Enthalpy at 298.15 K (Hartree): -434.046607
Free energy at 298.15 K (Hartree): -434.086736
Heat capacity at 298.15 K (cal/mol K): 28.304
Atomization energy at 0 K (kcal/mol): -1570.584745992
Atomization energy at 298.15 K (kcal/mol): -1580.242737011
Atomization enthalpy at 298.15 K (kcal/mol): -1589.132657014
Atomization free energy at 298.15 K (kcal/mol): -1460.488919451