Molecule SMILES: C1C2OC3=C(C=NO3)C12
Rotational constants A, B, C (GHz): 4.21874, 1.6103, 1.27051
Dipole moment mu (Debye): 4.3485
Isotropic polarizability alpha (Bohr^3): 66.34
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 926.9594
Zero-point vibrational energy (Hartree): 0.103395
Internal energy at 0 K (Hartree): -436.645224
Internal energy at 298.15 K (Hartree): -436.639236
Enthalpy at 298.15 K (Hartree): -436.638292
Free energy at 298.15 K (Hartree): -436.675515
Heat capacity at 298.15 K (cal/mol K): 24.256
Atomization energy at 0 K (kcal/mol): -1474.7766718721
Atomization energy at 298.15 K (kcal/mol): -1483.46265145
Atomization enthalpy at 298.15 K (kcal/mol): -1491.166579443
Atomization free energy at 298.15 K (kcal/mol): -1377.3929226531