Molecule SMILES: NC1=NC2C3OC1C23
Rotational constants A, B, C (GHz): 4.50804, 2.274, 1.88607
Dipole moment mu (Debye): 1.8368
Isotropic polarizability alpha (Bohr^3): 61.39
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 709.243
Zero-point vibrational energy (Hartree): 0.109539
Internal energy at 0 K (Hartree): -378.675315
Internal energy at 298.15 K (Hartree): -378.669508
Enthalpy at 298.15 K (Hartree): -378.668564
Free energy at 298.15 K (Hartree): -378.704838
Heat capacity at 298.15 K (cal/mol K): 23.861
Atomization energy at 0 K (kcal/mol): -1385.236157644
Atomization energy at 298.15 K (kcal/mol): -1394.035088842
Atomization enthalpy at 298.15 K (kcal/mol): -1401.739644344
Atomization free energy at 298.15 K (kcal/mol): -1289.760035785