Molecule SMILES: CC(=NC)OCCO
Rotational constants A, B, C (GHz): 4.43732, 0.99042, 0.86241
Dipole moment mu (Debye): 2.2862
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1368.5082
Zero-point vibrational energy (Hartree): 0.162821
Internal energy at 0 K (Hartree): -402.201197
Internal energy at 298.15 K (Hartree): -402.191094
Enthalpy at 298.15 K (Hartree): -402.190149
Free energy at 298.15 K (Hartree): -402.237535
Heat capacity at 298.15 K (cal/mol K): 34.176
Atomization energy at 0 K (kcal/mol): -1726.474924335
Atomization energy at 298.15 K (kcal/mol): -1737.020840589
Atomization enthalpy at 298.15 K (kcal/mol): -1747.689748607
Atomization free energy at 298.15 K (kcal/mol): -1601.899955128