Molecule SMILES: N=C1NC=NCC2OC12
Rotational constants A, B, C (GHz): 2.61086, 1.80056, 1.24695
Dipole moment mu (Debye): 2.0656
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 992.4787
Zero-point vibrational energy (Hartree): 0.126892
Internal energy at 0 K (Hartree): -434.053884
Internal energy at 298.15 K (Hartree): -434.046472
Enthalpy at 298.15 K (Hartree): -434.045528
Free energy at 298.15 K (Hartree): -434.086091
Heat capacity at 298.15 K (cal/mol K): 28.192
Atomization energy at 0 K (kcal/mol): -1569.996770059
Atomization energy at 298.15 K (kcal/mol): -1579.5656548
Atomization enthalpy at 298.15 K (kcal/mol): -1588.455574803
Atomization free energy at 298.15 K (kcal/mol): -1460.084176146