Molecule SMILES: N=C1CC2N=COC2O1
Rotational constants A, B, C (GHz): 3.48798, 1.53807, 1.30048
Dipole moment mu (Debye): 2.4682
Isotropic polarizability alpha (Bohr^3): 65.47
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 958.4723
Zero-point vibrational energy (Hartree): 0.115732
Internal energy at 0 K (Hartree): -453.98554
Internal energy at 298.15 K (Hartree): -453.978914
Enthalpy at 298.15 K (Hartree): -453.977969
Free energy at 298.15 K (Hartree): -454.017145
Heat capacity at 298.15 K (cal/mol K): 25.392
Atomization energy at 0 K (kcal/mol): -1539.381233458
Atomization energy at 298.15 K (kcal/mol): -1548.554787529
Atomization enthalpy at 298.15 K (kcal/mol): -1556.851084018
Atomization free energy at 298.15 K (kcal/mol): -1435.82844326