Molecule SMILES: NC1=NC2CC(O1)C2O
Rotational constants A, B, C (GHz): 2.69331, 1.68402, 1.52007
Dipole moment mu (Debye): 2.3985
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 944.1499
Zero-point vibrational energy (Hartree): 0.138548
Internal energy at 0 K (Hartree): -455.145695
Internal energy at 298.15 K (Hartree): -455.138345
Enthalpy at 298.15 K (Hartree): -455.137401
Free energy at 298.15 K (Hartree): -455.17699
Heat capacity at 298.15 K (cal/mol K): 30.005
Atomization energy at 0 K (kcal/mol): -1639.537317439
Atomization energy at 298.15 K (kcal/mol): -1650.033660482
Atomization enthalpy at 298.15 K (kcal/mol): -1659.51657649
Atomization free energy at 298.15 K (kcal/mol): -1522.419037679