Molecule SMILES: N=COCC1C2COC12
Rotational constants A, B, C (GHz): 3.63162, 1.02829, 0.9264
Dipole moment mu (Debye): 4.3503
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1287.447
Zero-point vibrational energy (Hartree): 0.147872
Internal energy at 0 K (Hartree): -439.0253
Internal energy at 298.15 K (Hartree): -439.016992
Enthalpy at 298.15 K (Hartree): -439.016048
Free energy at 298.15 K (Hartree): -439.059257
Heat capacity at 298.15 K (cal/mol K): 30.455
Atomization energy at 0 K (kcal/mol): -1712.5925427281
Atomization energy at 298.15 K (kcal/mol): -1723.376912402
Atomization enthalpy at 298.15 K (kcal/mol): -1733.452824415
Atomization free energy at 298.15 K (kcal/mol): -1590.767317959