Molecule SMILES: OCCC(CO)OC=N
Rotational constants A, B, C (GHz): 1.82032, 1.00112, 0.71242
Dipole moment mu (Debye): 2.3506
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1601.7521
Zero-point vibrational energy (Hartree): 0.168692
Internal energy at 0 K (Hartree): -477.40593
Internal energy at 298.15 K (Hartree): -477.395206
Enthalpy at 298.15 K (Hartree): -477.394262
Free energy at 298.15 K (Hartree): -477.44313
Heat capacity at 298.15 K (cal/mol K): 37.061
Atomization energy at 0 K (kcal/mol): -1814.4228207211
Atomization energy at 298.15 K (kcal/mol): -1825.46760663
Atomization enthalpy at 298.15 K (kcal/mol): -1836.729510653
Atomization free energy at 298.15 K (kcal/mol): -1681.0056221951