Molecule SMILES: C1C2OC3=C(N=CO3)C12
Rotational constants A, B, C (GHz): 4.1513, 1.66238, 1.29727
Dipole moment mu (Debye): 1.5336
Isotropic polarizability alpha (Bohr^3): 65.88
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 913.349
Zero-point vibrational energy (Hartree): 0.103598
Internal energy at 0 K (Hartree): -436.673196
Internal energy at 298.15 K (Hartree): -436.667196
Enthalpy at 298.15 K (Hartree): -436.666252
Free energy at 298.15 K (Hartree): -436.703498
Heat capacity at 298.15 K (cal/mol K): 24.272
Atomization energy at 0 K (kcal/mol): -1492.3293536201
Atomization energy at 298.15 K (kcal/mol): -1501.00780309
Atomization enthalpy at 298.15 K (kcal/mol): -1508.711731083
Atomization free energy at 298.15 K (kcal/mol): -1394.952507