Molecule SMILES: N=C1OC=C(CC=O)O1
Rotational constants A, B, C (GHz): 4.58023, 0.89285, 0.80322
Dipole moment mu (Debye): 2.738
Isotropic polarizability alpha (Bohr^3): 66.59
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 1354.2562
Zero-point vibrational energy (Hartree): 0.099509
Internal energy at 0 K (Hartree): -473.845431
Internal energy at 298.15 K (Hartree): -473.837372
Enthalpy at 298.15 K (Hartree): -473.836428
Free energy at 298.15 K (Hartree): -473.879556
Heat capacity at 298.15 K (cal/mol K): 28.371
Atomization energy at 0 K (kcal/mol): -1463.7325134721
Atomization energy at 298.15 K (kcal/mol): -1471.118294402
Atomization enthalpy at 298.15 K (kcal/mol): -1478.822222395
Atomization free energy at 298.15 K (kcal/mol): -1368.498610087