Molecule SMILES: CN=C1OC2C(O)C12N
Rotational constants A, B, C (GHz): 2.52955, 1.37699, 1.12069
Dipole moment mu (Debye): 1.1394
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1149.2933
Zero-point vibrational energy (Hartree): 0.134756
Internal energy at 0 K (Hartree): -455.093613
Internal energy at 298.15 K (Hartree): -455.084574
Enthalpy at 298.15 K (Hartree): -455.08363
Free energy at 298.15 K (Hartree): -455.127327
Heat capacity at 298.15 K (cal/mol K): 33.311
Atomization energy at 0 K (kcal/mol): -1606.8553937011
Atomization energy at 298.15 K (kcal/mol): -1616.291874043
Atomization enthalpy at 298.15 K (kcal/mol): -1625.774790051
Atomization free energy at 298.15 K (kcal/mol): -1491.255058212