Molecule SMILES: OCC1CN=C(CO)O1
Rotational constants A, B, C (GHz): 3.64577, 0.94866, 0.8053
Dipole moment mu (Debye): 1.7083
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1404.7896
Zero-point vibrational energy (Hartree): 0.147605
Internal energy at 0 K (Hartree): -476.231612
Internal energy at 298.15 K (Hartree): -476.22247
Enthalpy at 298.15 K (Hartree): -476.221525
Free energy at 298.15 K (Hartree): -476.266417
Heat capacity at 298.15 K (cal/mol K): 32.572
Atomization energy at 0 K (kcal/mol): -1705.379326773
Atomization energy at 298.15 K (kcal/mol): -1715.6397264321
Atomization enthalpy at 298.15 K (kcal/mol): -1725.715010936
Atomization free energy at 298.15 K (kcal/mol): -1583.830205964