Molecule SMILES: O=C1C=CNC2COC12
Rotational constants A, B, C (GHz): 2.3495, 2.03982, 1.23801
Dipole moment mu (Debye): 6.5886
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.1797
Electronic spatial extent r2 (Bohr^2): 979.2277
Zero-point vibrational energy (Hartree): 0.126535
Internal energy at 0 K (Hartree): -437.889098
Internal energy at 298.15 K (Hartree): -437.881715
Enthalpy at 298.15 K (Hartree): -437.880771
Free energy at 298.15 K (Hartree): -437.921428
Heat capacity at 298.15 K (cal/mol K): 27.856
Atomization energy at 0 K (kcal/mol): -1627.467181824
Atomization energy at 298.15 K (kcal/mol): -1637.054891835
Atomization enthalpy at 298.15 K (kcal/mol): -1645.944811838
Atomization free energy at 298.15 K (kcal/mol): -1517.991961684