Molecule SMILES: NC1=NC2C3OC1C23O
Rotational constants A, B, C (GHz): 3.14635, 1.51989, 1.45973
Dipole moment mu (Debye): 1.6972
Isotropic polarizability alpha (Bohr^3): 65.88
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 938.7739
Zero-point vibrational energy (Hartree): 0.11371
Internal energy at 0 K (Hartree): -453.891823
Internal energy at 298.15 K (Hartree): -453.884742
Enthalpy at 298.15 K (Hartree): -453.883798
Free energy at 298.15 K (Hartree): -453.922873
Heat capacity at 298.15 K (cal/mol K): 28.7
Atomization energy at 0 K (kcal/mol): -1480.572972505
Atomization energy at 298.15 K (kcal/mol): -1489.461009981
Atomization enthalpy at 298.15 K (kcal/mol): -1497.757933979
Atomization free energy at 298.15 K (kcal/mol): -1376.671914812