Molecule SMILES: C1CN=C2NC3C(O1)C23
Rotational constants A, B, C (GHz): 3.04138, 2.00214, 1.52839
Dipole moment mu (Debye): 3.4568
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 882.4841
Zero-point vibrational energy (Hartree): 0.137933
Internal energy at 0 K (Hartree): -417.915431
Internal energy at 298.15 K (Hartree): -417.908806
Enthalpy at 298.15 K (Hartree): -417.907862
Free energy at 298.15 K (Hartree): -417.946012
Heat capacity at 298.15 K (cal/mol K): 27.56
Atomization energy at 0 K (kcal/mol): -1631.720437826
Atomization energy at 298.15 K (kcal/mol): -1642.6723524031
Atomization enthalpy at 298.15 K (kcal/mol): -1652.155268411
Atomization free energy at 298.15 K (kcal/mol): -1514.410140312