Molecule SMILES: C(C1CO1)N1C=NN=C1
Rotational constants A, B, C (GHz): 5.26709, 0.96894, 0.85995
Dipole moment mu (Debye): 7.0569
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1291.7654
Zero-point vibrational energy (Hartree): 0.12591
Internal energy at 0 K (Hartree): -434.047899
Internal energy at 298.15 K (Hartree): -434.040241
Enthalpy at 298.15 K (Hartree): -434.039297
Free energy at 298.15 K (Hartree): -434.081518
Heat capacity at 298.15 K (cal/mol K): 27.394
Atomization energy at 0 K (kcal/mol): -1566.241128694
Atomization energy at 298.15 K (kcal/mol): -1575.655646221
Atomization enthalpy at 298.15 K (kcal/mol): -1584.545566224
Atomization free energy at 298.15 K (kcal/mol): -1457.2145774891