Molecule SMILES: OCC1OC=NC11CC1
Rotational constants A, B, C (GHz): 2.63411, 1.45125, 1.06056
Dipole moment mu (Debye): 0.3146
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1140.417
Zero-point vibrational energy (Hartree): 0.148309
Internal energy at 0 K (Hartree): -439.079901
Internal energy at 298.15 K (Hartree): -439.071721
Enthalpy at 298.15 K (Hartree): -439.070776
Free energy at 298.15 K (Hartree): -439.113088
Heat capacity at 298.15 K (cal/mol K): 31.057
Atomization energy at 0 K (kcal/mol): -1746.8551616371
Atomization energy at 298.15 K (kcal/mol): -1757.719852463
Atomization enthalpy at 298.15 K (kcal/mol): -1767.795136967
Atomization free energy at 298.15 K (kcal/mol): -1624.546754938