Molecule SMILES: O=C1CC2(CN2)C2OC12
Rotational constants A, B, C (GHz): 3.0689, 1.48735, 1.17476
Dipole moment mu (Debye): 2.3697
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1034.5216
Zero-point vibrational energy (Hartree): 0.1249
Internal energy at 0 K (Hartree): -437.858725
Internal energy at 298.15 K (Hartree): -437.8515
Enthalpy at 298.15 K (Hartree): -437.850556
Free energy at 298.15 K (Hartree): -437.890538
Heat capacity at 298.15 K (cal/mol K): 28.192
Atomization energy at 0 K (kcal/mol): -1608.407850967
Atomization energy at 298.15 K (kcal/mol): -1618.0947074
Atomization enthalpy at 298.15 K (kcal/mol): -1626.984627403
Atomization free energy at 298.15 K (kcal/mol): -1498.6082086741