Molecule SMILES: CN1C=NC(=N1)C1CO1
Rotational constants A, B, C (GHz): 5.66889, 0.98313, 0.89144
Dipole moment mu (Debye): 4.057
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1292.9969
Zero-point vibrational energy (Hartree): 0.12573
Internal energy at 0 K (Hartree): -434.067084
Internal energy at 298.15 K (Hartree): -434.05908
Enthalpy at 298.15 K (Hartree): -434.058135
Free energy at 298.15 K (Hartree): -434.100549
Heat capacity at 298.15 K (cal/mol K): 28.269
Atomization energy at 0 K (kcal/mol): -1578.279888859
Atomization energy at 298.15 K (kcal/mol): -1587.477288272
Atomization enthalpy at 298.15 K (kcal/mol): -1596.366580766
Atomization free energy at 298.15 K (kcal/mol): -1469.156701268