Molecule SMILES: O=C1OC=NCC2NC12
Rotational constants A, B, C (GHz): 2.58547, 1.84495, 1.31048
Dipole moment mu (Debye): 3.5068
Isotropic polarizability alpha (Bohr^3): 66.62
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 951.4777
Zero-point vibrational energy (Hartree): 0.114388
Internal energy at 0 K (Hartree): -453.94524
Internal energy at 298.15 K (Hartree): -453.938036
Enthalpy at 298.15 K (Hartree): -453.937092
Free energy at 298.15 K (Hartree): -453.977253
Heat capacity at 298.15 K (cal/mol K): 27.048
Atomization energy at 0 K (kcal/mol): -1514.0926207581
Atomization energy at 298.15 K (kcal/mol): -1522.903474627
Atomization enthalpy at 298.15 K (kcal/mol): -1531.200398625
Atomization free energy at 298.15 K (kcal/mol): -1410.7958542321