Molecule SMILES: C1C2OC3CC12N=CO3
Rotational constants A, B, C (GHz): 2.82538, 2.26534, 1.70745
Dipole moment mu (Debye): 1.2267
Isotropic polarizability alpha (Bohr^3): 66.77
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 816.948
Zero-point vibrational energy (Hartree): 0.127258
Internal energy at 0 K (Hartree): -437.849674
Internal energy at 298.15 K (Hartree): -437.843677
Enthalpy at 298.15 K (Hartree): -437.842733
Free energy at 298.15 K (Hartree): -437.879634
Heat capacity at 298.15 K (cal/mol K): 25.537
Atomization energy at 0 K (kcal/mol): -1602.7282670081
Atomization energy at 298.15 K (kcal/mol): -1613.1857044931
Atomization enthalpy at 298.15 K (kcal/mol): -1622.075624496
Atomization free energy at 298.15 K (kcal/mol): -1491.7658505381