Molecule SMILES: C1NC23C1OC1C2NC31
Rotational constants A, B, C (GHz): 3.15139, 2.00783, 1.50273
Dipole moment mu (Debye): 0.9899
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0528
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 878.1397
Zero-point vibrational energy (Hartree): 0.13902
Internal energy at 0 K (Hartree): -417.871633
Internal energy at 298.15 K (Hartree): -417.865554
Enthalpy at 298.15 K (Hartree): -417.864609
Free energy at 298.15 K (Hartree): -417.901737
Heat capacity at 298.15 K (cal/mol K): 26.095
Atomization energy at 0 K (kcal/mol): -1604.236798644
Atomization energy at 298.15 K (kcal/mol): -1615.531333135
Atomization enthalpy at 298.15 K (kcal/mol): -1625.013621634
Atomization free energy at 298.15 K (kcal/mol): -1486.627179337