Molecule SMILES: OCCC1C2CN2C1=O
Rotational constants A, B, C (GHz): 3.24815, 1.00392, 0.85437
Dipole moment mu (Debye): 2.6279
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1353.5186
Zero-point vibrational energy (Hartree): 0.147006
Internal energy at 0 K (Hartree): -439.055362
Internal energy at 298.15 K (Hartree): -439.046528
Enthalpy at 298.15 K (Hartree): -439.045584
Free energy at 298.15 K (Hartree): -439.089633
Heat capacity at 298.15 K (cal/mol K): 31.993
Atomization energy at 0 K (kcal/mol): -1731.4567182861
Atomization energy at 298.15 K (kcal/mol): -1741.9110182261
Atomization enthalpy at 298.15 K (kcal/mol): -1751.986930239
Atomization free energy at 298.15 K (kcal/mol): -1609.828531343