Molecule SMILES: O=C1OC2CN3CC12C3
Rotational constants A, B, C (GHz): 3.65951, 1.56268, 1.33804
Dipole moment mu (Debye): 3.0585
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 943.3246
Zero-point vibrational energy (Hartree): 0.127073
Internal energy at 0 K (Hartree): -437.822146
Internal energy at 298.15 K (Hartree): -437.815808
Enthalpy at 298.15 K (Hartree): -437.814864
Free energy at 298.15 K (Hartree): -437.852774
Heat capacity at 298.15 K (cal/mol K): 25.849
Atomization energy at 0 K (kcal/mol): -1585.454199256
Atomization energy at 298.15 K (kcal/mol): -1595.697656172
Atomization enthalpy at 298.15 K (kcal/mol): -1604.587576175
Atomization free energy at 298.15 K (kcal/mol): -1474.910958798