Molecule SMILES: OCC(O)C1=NON=C1
Rotational constants A, B, C (GHz): 4.19003, 0.96636, 0.85416
Dipole moment mu (Debye): 1.1207
Isotropic polarizability alpha (Bohr^3): 62.94
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.059
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1289.2079
Zero-point vibrational energy (Hartree): 0.112186
Internal energy at 0 K (Hartree): -491.027973
Internal energy at 298.15 K (Hartree): -491.019731
Enthalpy at 298.15 K (Hartree): -491.018787
Free energy at 298.15 K (Hartree): -491.061832
Heat capacity at 298.15 K (cal/mol K): 29.503
Atomization energy at 0 K (kcal/mol): -1429.332470092
Atomization energy at 298.15 K (kcal/mol): -1437.49134211
Atomization enthalpy at 298.15 K (kcal/mol): -1445.788266108
Atomization free energy at 298.15 K (kcal/mol): -1326.9380615081