Molecule SMILES: CN1C2C1C(O)C2O
Rotational constants A, B, C (GHz): 3.62192, 1.73452, 1.46775
Dipole moment mu (Debye): 1.9135
Isotropic polarizability alpha (Bohr^3): 64.15
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 898.3881
Zero-point vibrational energy (Hartree): 0.141629
Internal energy at 0 K (Hartree): -400.933187
Internal energy at 298.15 K (Hartree): -400.925353
Enthalpy at 298.15 K (Hartree): -400.924408
Free energy at 298.15 K (Hartree): -400.964967
Heat capacity at 298.15 K (cal/mol K): 29.786
Atomization energy at 0 K (kcal/mol): -1558.638857159
Atomization energy at 298.15 K (kcal/mol): -1568.831485846
Atomization enthalpy at 298.15 K (kcal/mol): -1578.314401854
Atomization free energy at 298.15 K (kcal/mol): -1444.574663702